@mat3ra/esse 2024.1.26-0 → 2024.1.26-1
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/manifest/dft_unit_functionals.yaml +252 -0
- package/manifest/functional_lookup_table.yaml +637 -0
- package/manifest/models.yaml +290 -0
- package/manifest/properties.yaml +277 -0
- package/npmignore +0 -1
- package/package.json +1 -1
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# --------------------------- #
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# Physics Based #
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# --------------------------- #
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- name: physics-based
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slug: pb
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children:
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# --------------------------- #
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# Quantum Mechanical #
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# --------------------------- #
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- name: quantum-mechanical
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slug: qm
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field: type
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children:
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# DFT
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- name: density functional theory
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slug: dft
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field: subtype
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children:
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## LDA
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- name: local density approximation
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slug: lda
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schema:
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type: object
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properties:
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functional:
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type: object
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enum:
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- name: perdew-zunger
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slug: pz
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reference:
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doi: https://doi.org/10.1103/PhysRevB.23.5048
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- name: perdew-wang
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slug: pw
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reference:
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doi: https://doi.org/10.1103/PhysRevB.45.13244
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- name: vosko-wilk-nusair
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slug: vwn
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reference:
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doi: https://doi.org/10.1139/p80-159
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# modifiers:
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# type: array
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# items:
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# type: object
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# enum:
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# - name: hubbard-corrected
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# schema:
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# type: object
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# properties:
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# hubbardU:
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# type: number
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# - name: spin-resolved
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# schema:
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# type: object
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# properties:
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# non-collinear:
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# type: boolean
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required:
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- functional
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## GGA
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- name: generalized gradient approximation
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slug: gga
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schema:
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type: object
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properties:
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functional:
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type: object
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enum:
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- name: perdew-burke-ernzerhof
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slug: pbe
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reference:
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doi: https://doi.org/10.1103/PhysRevLett.77.3865
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- name: perdew-burke-ernzerhof-solid
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slug: pbesol
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reference:
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doi: https://doi.org/10.1103/PhysRevLett.100.136406
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# modifiers:
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# type: array
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# items:
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# type: object
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# enum:
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# - name: hubbard-corrected
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# schema:
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# type: object
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# properties:
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# hubbardU:
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# type: number
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# - name: spin-resolved
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# schema:
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# type: object
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# properties:
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# non-collinear:
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# type: boolean
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required:
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- functional
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## HSE
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- name: hybrid functionals
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slug: hyb
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schema:
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type: object
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properties:
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functional:
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type: object
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enum:
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- name: heyd-scuseria-ernzerhof-03
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slug: hse03
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reference:
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doi: http://dx.doi.org/10.1063/1.1564060
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- name: heyd-scuseria-ernzerhof-06
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slug: hse06
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reference:
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doi: http://dx.doi.org/10.1063/1.2404663
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- name: perdew-burke-ernzerhof-0
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slug: hse03
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reference:
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doi: http://dx.doi.org/10.1063/1.472933
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- name: becke-3-lee-yang-parr
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slug: b3lyp
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reference:
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doi: http://dx.doi.org/10.1063/1.464913
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# modifiers:
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# type: array
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# items:
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# type: object
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# enum:
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# - name: spin-resolved
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# schema:
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# type: object
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# properties:
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# non-collinear:
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# type: boolean
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required:
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- functional
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## GW
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- name: gw approximation
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omit: true
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slug: gw
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schema:
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type: object
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properties:
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category:
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type: object
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enum:
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- name: one-shot g0w0
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slug: g0w0
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reference:
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doi: https://doi.org/10.1103/PhysRevB.34.5390
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- name: self-consistent gw
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slug: scgw
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reference:
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doi: https://doi.org/10.1103/PhysRevLett.99.246403
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parent:
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oneOf:
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- $ref: "#/1/children/1/children/1/children/1" # LDA
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- $ref: "#/1/children/1/children/1/children/2" # GGA
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modifiers:
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type: array
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items:
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type: object
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enum:
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- name: spin-resolved
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schema:
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type: object
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properties:
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non-collinear:
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type: boolean
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required:
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- category
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- parent
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# QMC
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- name: quantum monte carlo
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omit: true
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slug: qmc
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children:
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## DMC
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- name: diffusion monte carlo
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slug: dmc
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schema:
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type: object
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properties:
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category:
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type: object
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enum:
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# only one functional has to be selected
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- name: casino
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slug: csn
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reference:
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url: https://vallico.net/casinoqmc/what-is-casino/
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modifiers:
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type: array
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items:
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type: object
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enum:
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required:
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- category
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# --------------------------- #
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# Molecular modeling #
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# --------------------------- #
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- name: molecular modeling
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omit: true
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slug: md
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children:
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# CL
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- name: classical molecular dynamics
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slug: clmd
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children:
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## LJ
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- name: lennard-jones
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slug: lj
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schema:
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type: object
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properties:
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# ???: this may need to go into method
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category:
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type: object
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enum:
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- name: <name of source used for potential coefficients>
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slug: <slug>
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reference:
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doi: <url>
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modifiers:
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type: array
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items:
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type: object
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enum:
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required:
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- category
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# AB
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- name: ab-initio molecular dynamics
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slug: aimd
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children:
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## BO
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- name: born-oppenheimer
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slug: bo
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schema:
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type: object
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properties:
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# ???: this may need to go into method
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parents:
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type: array
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items:
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enum:
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- name: <name of source used for ab-initio calculation>
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slug: <slug>
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reference:
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doi: <url>
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- name: <name of source used for md calculation>
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slug: <slug>
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reference:
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doi: <url>
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minItems: 2
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required:
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- parents
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## CP
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- name: car-parinello
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slug: cp
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schema:
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type: object
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# --------------------------- #
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# Statistical #
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# --------------------------- #
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- name: statistical
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slug: st
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children:
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# --------------------------- #
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# Deterministic #
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# --------------------------- #
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- name: deterministic
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slug: det
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field: type
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children:
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# ML
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- name: machine learning
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slug: ml
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field: subtype
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children:
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## ML Classification
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- name: classification
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omit: true
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slug: cl
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schema:
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type: object
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## ML Regression
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- name: regression
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slug: re
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children:
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schema:
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type: object
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@@ -0,0 +1,277 @@
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convergence_ionic:
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defaults:
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units: eV
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schemaId: properties-directory/workflow/convergence/ionic
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isMonitor: true
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convergence_electronic:
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defaults:
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units: eV
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schemaId: properties-directory/workflow/convergence/electronic
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isMonitor: true
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# SCALAR
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pressure:
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defaults:
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units: kbar
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schemaId: properties-directory/scalar/pressure
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isResult: true
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total_energy:
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defaults:
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units: eV
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schemaId: properties-directory/scalar/total-energy
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isResult: true
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surface_energy:
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defaults:
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units: eV/A^2
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schemaId: properties-directory/scalar/surface-energy
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isResult: true
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fermi_energy:
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defaults:
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units: eV
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schemaId: properties-directory/scalar/fermi-energy
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isResult: true
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total_force:
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defaults:
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units: eV/angstrom
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schemaId: properties-directory/scalar/total-force
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isResult: true
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zero_point_energy:
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defaults:
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units: eV
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schemaId: properties-directory/scalar/zero-point-energy
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isResult: true
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reaction_energy_barrier:
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defaults:
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units: eV
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schemaId: properties-directory/scalar/reaction-energy-barrier
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isResult: true
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electron_affinity:
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defaults:
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units: eV
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schemaId: properties-directory/scalar/electron-affinity
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isResult: true
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ionization_potential:
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defaults:
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units: eV
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schemaId: properties-directory/scalar/ionization-potential
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isResult: true
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valence_band_offset:
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defaults:
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units: eV
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schemaId: properties-directory/scalar/valence-band-offset
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# NON-SCALAR
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phonon_dos:
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defaults:
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xAxis:
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label: frequency
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units: cm-1
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yAxis:
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|
80
|
+
label: Phonon DOS
|
|
81
|
+
units: states/cm-1
|
|
82
|
+
schemaId: properties-directory/non-scalar/phonon-dos
|
|
83
|
+
isResult: true
|
|
84
|
+
|
|
85
|
+
phonon_dispersions:
|
|
86
|
+
defaults:
|
|
87
|
+
xAxis:
|
|
88
|
+
label: qpoints
|
|
89
|
+
units: crystal
|
|
90
|
+
yAxis:
|
|
91
|
+
label: frequency
|
|
92
|
+
units: cm-1
|
|
93
|
+
schemaId: properties-directory/non-scalar/phonon-dispersions
|
|
94
|
+
isResult: true
|
|
95
|
+
|
|
96
|
+
total_energy_contributions:
|
|
97
|
+
defaults:
|
|
98
|
+
units: eV
|
|
99
|
+
schemaId: properties-directory/non-scalar/total-energy-contributions
|
|
100
|
+
isResult: true
|
|
101
|
+
|
|
102
|
+
band_gaps:
|
|
103
|
+
types:
|
|
104
|
+
- direct
|
|
105
|
+
- indirect
|
|
106
|
+
defaults:
|
|
107
|
+
units: eV
|
|
108
|
+
schemaId: properties-directory/non-scalar/band-gaps
|
|
109
|
+
isResult: true
|
|
110
|
+
|
|
111
|
+
stress_tensor:
|
|
112
|
+
defaults:
|
|
113
|
+
units: kbar
|
|
114
|
+
schemaId: properties-directory/non-scalar/stress-tensor
|
|
115
|
+
isResult: true
|
|
116
|
+
|
|
117
|
+
band_structure:
|
|
118
|
+
defaults:
|
|
119
|
+
xAxis:
|
|
120
|
+
label: kpoints
|
|
121
|
+
units: crystal
|
|
122
|
+
yAxis:
|
|
123
|
+
label: energy
|
|
124
|
+
units: eV
|
|
125
|
+
|
|
126
|
+
schemaId: properties-directory/non-scalar/band-structure
|
|
127
|
+
isResult: true
|
|
128
|
+
|
|
129
|
+
density_of_states:
|
|
130
|
+
defaults:
|
|
131
|
+
xAxis:
|
|
132
|
+
label: energy
|
|
133
|
+
units: eV
|
|
134
|
+
yAxis:
|
|
135
|
+
label: density of states
|
|
136
|
+
units: states/unitcell
|
|
137
|
+
schemaId: properties-directory/non-scalar/density-of-states
|
|
138
|
+
isResult: true
|
|
139
|
+
|
|
140
|
+
reaction_energy_profile:
|
|
141
|
+
defaults:
|
|
142
|
+
xAxis:
|
|
143
|
+
label: reaction coordinate
|
|
144
|
+
yAxis:
|
|
145
|
+
label: energy
|
|
146
|
+
units: eV
|
|
147
|
+
schemaId: properties-directory/non-scalar/reaction-energy-profile
|
|
148
|
+
isResult: true
|
|
149
|
+
|
|
150
|
+
potential_profile:
|
|
151
|
+
defaults:
|
|
152
|
+
xAxis:
|
|
153
|
+
label: z coordinate
|
|
154
|
+
yAxis:
|
|
155
|
+
label: energy
|
|
156
|
+
units: eV
|
|
157
|
+
schemaId: properties-directory/non-scalar/potential-profile
|
|
158
|
+
isResult: true
|
|
159
|
+
|
|
160
|
+
charge_density_profile:
|
|
161
|
+
defaults:
|
|
162
|
+
xAxis:
|
|
163
|
+
label: z coordinate
|
|
164
|
+
yAxis:
|
|
165
|
+
label: charge density
|
|
166
|
+
units: e/A
|
|
167
|
+
schemaId: properties-directory/non-scalar/charge-density-profile
|
|
168
|
+
isResult: true
|
|
169
|
+
|
|
170
|
+
vibrational_spectrum:
|
|
171
|
+
defaults:
|
|
172
|
+
xAxis:
|
|
173
|
+
label: wavenumber
|
|
174
|
+
units: cm-1
|
|
175
|
+
yAxis:
|
|
176
|
+
label: Absorption coefficient
|
|
177
|
+
units: km/mol
|
|
178
|
+
schemaId: properties-directory/non-scalar/vibrational-spectrum
|
|
179
|
+
isResult: true
|
|
180
|
+
|
|
181
|
+
file_content:
|
|
182
|
+
schemaId: properties-directory/non-scalar/file-content
|
|
183
|
+
isResult: true
|
|
184
|
+
|
|
185
|
+
average_potential_profile:
|
|
186
|
+
defaults:
|
|
187
|
+
xAxis:
|
|
188
|
+
label: z coordinate
|
|
189
|
+
units: angstrom
|
|
190
|
+
yAxis:
|
|
191
|
+
label: energy
|
|
192
|
+
units: eV
|
|
193
|
+
schemaId: properties-directory/non-scalar/average-potential-profile
|
|
194
|
+
isResult: true
|
|
195
|
+
|
|
196
|
+
dielectric_tensor:
|
|
197
|
+
schemaId: properties-directory/non-scalar/dielectric-tensor
|
|
198
|
+
isResult: true
|
|
199
|
+
|
|
200
|
+
# STRUCTURAL
|
|
201
|
+
basis:
|
|
202
|
+
defaults:
|
|
203
|
+
units: angstrom
|
|
204
|
+
schemaId: properties-directory/structural/basis
|
|
205
|
+
|
|
206
|
+
lattice:
|
|
207
|
+
defaults:
|
|
208
|
+
units: angstrom
|
|
209
|
+
schemaId: properties-directory/structural/lattice
|
|
210
|
+
|
|
211
|
+
atomic_forces:
|
|
212
|
+
defaults:
|
|
213
|
+
units: eV/angstrom
|
|
214
|
+
schemaId: properties-directory/structural/atomic-forces
|
|
215
|
+
isResult: true
|
|
216
|
+
|
|
217
|
+
atomic_constraints:
|
|
218
|
+
schemaId: properties-directory/structural/basis/atomic-constraints
|
|
219
|
+
|
|
220
|
+
p-norm:
|
|
221
|
+
schemaId: properties-directory/structural/p-norm
|
|
222
|
+
|
|
223
|
+
volume:
|
|
224
|
+
defaults:
|
|
225
|
+
units: angstrom^3
|
|
226
|
+
schemaId: properties-directory/structural/volume
|
|
227
|
+
|
|
228
|
+
symmetry:
|
|
229
|
+
defaults:
|
|
230
|
+
units: angstrom
|
|
231
|
+
schemaId: properties-directory/structural/symmetry
|
|
232
|
+
|
|
233
|
+
elemental_ratio:
|
|
234
|
+
schemaId: properties-directory/structural/elemental-ratio
|
|
235
|
+
|
|
236
|
+
density:
|
|
237
|
+
defaults:
|
|
238
|
+
units: g/cm^3
|
|
239
|
+
schemaId: properties-directory/structural/density
|
|
240
|
+
|
|
241
|
+
magnetic_moments:
|
|
242
|
+
defaults:
|
|
243
|
+
units: uB
|
|
244
|
+
schemaId: properties-directory/structural/magnetic-moments
|
|
245
|
+
isResult: true
|
|
246
|
+
|
|
247
|
+
bonds:
|
|
248
|
+
defaults:
|
|
249
|
+
units: angstrom
|
|
250
|
+
schemaId: properties-directory/structural/basis/bonds
|
|
251
|
+
|
|
252
|
+
inchi:
|
|
253
|
+
schemaId: properties-directory/structural/inchi
|
|
254
|
+
|
|
255
|
+
inchi_key:
|
|
256
|
+
schemaId: properties-directory/structural/inchi-key
|
|
257
|
+
|
|
258
|
+
material:
|
|
259
|
+
schemaId: material
|
|
260
|
+
|
|
261
|
+
hubbard_u:
|
|
262
|
+
defaults:
|
|
263
|
+
units: eV
|
|
264
|
+
schemaId: properties-directory/non-scalar/hubbard-u
|
|
265
|
+
isResult: true
|
|
266
|
+
|
|
267
|
+
hubbard_v:
|
|
268
|
+
defaults:
|
|
269
|
+
units: eV
|
|
270
|
+
schemaId: properties-directory/non-scalar/hubbard-v
|
|
271
|
+
isResult: true
|
|
272
|
+
|
|
273
|
+
hubbard_v_nn:
|
|
274
|
+
defaults:
|
|
275
|
+
units: eV
|
|
276
|
+
schemaId: properties-directory/non-scalar/hubbard-v-nn
|
|
277
|
+
isResult: true
|
package/npmignore
CHANGED
package/package.json
CHANGED