@mat3ra/esse 2025.7.1-0 → 2025.7.29-0
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/README.md +4 -4
- package/dist/js/example/core/abstract/vector_2d.json +4 -0
- package/dist/js/example/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +693 -0
- package/dist/js/example/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +566 -0
- package/dist/js/example/materials_category/defective_structures/two_dimensional/adatom/configuration.json +553 -0
- package/dist/js/example/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +693 -0
- package/dist/js/example/materials_category/defective_structures/two_dimensional/island/configuration.json +841 -0
- package/dist/js/example/materials_category/defective_structures/two_dimensional/terrace/configuration.json +846 -0
- package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json +271 -0
- package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json +271 -0
- package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json +271 -0
- package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json +136 -0
- package/dist/js/example/materials_category/pristine_structures/two_dimensional/nanoribbon.json +419 -0
- package/dist/js/example/materials_category/pristine_structures/two_dimensional/nanotape.json +282 -0
- package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab.json +1 -11
- package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +305 -0
- package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab_strained_supercell_with_gap.json +306 -0
- package/dist/js/example/materials_category/processed_structures/two_dimensional/passivation/configuration.json +551 -0
- package/dist/js/example/materials_category_components/entities/auxiliary/one_dimensional/miller_indices_2d.json +4 -0
- package/dist/js/example/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +128 -0
- package/dist/js/example/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json +138 -0
- package/dist/js/example/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json +135 -0
- package/dist/js/example/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json +145 -0
- package/dist/js/example/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +547 -0
- package/dist/js/example/materials_category_components/operations/core/combinations/merge.json +1 -1
- package/dist/js/example/materials_category_components/operations/core/modifications/perturb.json +131 -0
- package/dist/js/schema/core/abstract/vector_2d.json +11 -0
- package/dist/js/schema/core/primitive/array_of_2_numbers.json +11 -0
- package/dist/js/schema/job.json +14 -0
- package/dist/js/schema/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +11616 -0
- package/dist/js/schema/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +11622 -0
- package/dist/js/schema/materials_category/defective_structures/two_dimensional/adatom/configuration.json +3517 -0
- package/dist/js/schema/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +11616 -0
- package/dist/js/schema/materials_category/defective_structures/two_dimensional/island/configuration.json +5197 -0
- package/dist/js/schema/materials_category/defective_structures/two_dimensional/terrace/configuration.json +5214 -0
- package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json +787 -0
- package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json +1722 -0
- package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json +1722 -0
- package/dist/js/schema/{materials_category_components/operations/core/combinations/stack_component.json → materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json} +46 -790
- package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanoribbon.json +2734 -0
- package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanotape.json +1917 -0
- package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json +1595 -1622
- package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +1810 -0
- package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell_with_gap.json +1815 -0
- package/dist/js/schema/{materials_category_components/entities/reusable/two_dimensional/slab_unit_cell.json → materials_category/processed_structures/two_dimensional/passivation/configuration.json} +1003 -907
- package/dist/js/schema/materials_category_components/entities/auxiliary/one_dimensional/miller_indices_2d.json +12 -0
- package/dist/js/schema/materials_category_components/entities/auxiliary/two_dimensional/termination.json +1 -0
- package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +757 -0
- package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json +936 -0
- package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/void_region.json +821 -0
- package/dist/js/schema/materials_category_components/entities/core/zero_dimensional/vacancy.json +20 -0
- package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json +785 -0
- package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json +1100 -0
- package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.json +773 -0
- package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers.json +18 -18
- package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.json +18 -18
- package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.json +18 -18
- package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.json +17 -18
- package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +2585 -0
- package/dist/js/schema/materials_category_components/operations/core/combinations/enums.json +12 -0
- package/dist/js/schema/materials_category_components/operations/core/combinations/merge.json +12 -1627
- package/dist/js/schema/materials_category_components/operations/core/combinations/stack.json +3 -1551
- package/dist/js/schema/materials_category_components/operations/core/modifications/perturb.json +768 -0
- package/dist/js/schema/software/flavor.json +7 -0
- package/dist/js/schema/software_directory/ml/unit/execution/evaluate/cross_validate.json +7 -0
- package/dist/js/schema/software_directory/ml/unit/execution/initialize.json +7 -0
- package/dist/js/schema/software_directory/ml/unit/execution/score.json +7 -0
- package/dist/js/schema/software_directory/ml/unit/execution/train.json +7 -0
- package/dist/js/schema/software_directory/ml/unit/execution.json +28 -0
- package/dist/js/schema/software_directory/modeling/unit/execution.json +7 -0
- package/dist/js/schema/software_directory/scripting/unit/execution.json +7 -0
- package/dist/js/schema/workflow/subworkflow/unit.json +7 -0
- package/dist/js/schema/workflow/subworkflow.json +7 -0
- package/dist/js/schema/workflow/unit/execution.json +7 -0
- package/dist/js/schema/workflow/unit.json +7 -0
- package/dist/js/schema/workflow.json +14 -0
- package/dist/js/schemas.json +1 -1
- package/dist/js/types.d.ts +31925 -4987
- package/example/core/abstract/vector_2d.json +4 -0
- package/example/materials_category/compound_pristine_structures/two-dimensional/interface/configuration.json +18 -0
- package/example/materials_category/defective_structures/one-dimensional/grain_boundary_linear/configuration.json +16 -0
- package/example/materials_category/defective_structures/two-dimensional/adatom/configuration.json +24 -0
- package/example/materials_category/defective_structures/two-dimensional/grain_boundary_planar/configuration.json +18 -0
- package/example/materials_category/defective_structures/two-dimensional/island/configuration.json +37 -0
- package/example/materials_category/defective_structures/two-dimensional/terrace/configuration.json +42 -0
- package/example/materials_category/defective_structures/zero-dimensional/point_defect/base_configuration.json +19 -0
- package/example/materials_category/defective_structures/zero-dimensional/point_defect/interstitial.json +21 -0
- package/example/materials_category/defective_structures/zero-dimensional/point_defect/substitutional.json +21 -0
- package/example/materials_category/defective_structures/zero-dimensional/point_defect/vacancy.json +11 -0
- package/example/materials_category/pristine_structures/two-dimensional/nanoribbon.json +42 -0
- package/example/materials_category/pristine_structures/two-dimensional/nanotape.json +30 -0
- package/example/materials_category/pristine_structures/two-dimensional/slab.json +1 -11
- package/example/materials_category/pristine_structures/two-dimensional/slab_strained_supercell.json +55 -0
- package/example/materials_category/pristine_structures/two-dimensional/slab_strained_supercell_with_gap.json +56 -0
- package/example/materials_category/processed_structures/two-dimensional/passivation/configuration.json +45 -0
- package/example/materials_category_components/entities/auxiliary/one-dimensional/miller_indices_2d.json +2 -0
- package/example/materials_category_components/entities/auxiliary/zero-dimensional/crystal_site.json +7 -2
- package/example/materials_category_components/entities/auxiliary/zero-dimensional/point_defect_site.json +11 -0
- package/example/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines.json +8 -0
- package/example/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines_unique_repeated.json +18 -0
- package/example/materials_category_components/entities/reusable/two-dimensional/slab_stack_configuration.json +22 -0
- package/example/materials_category_components/operations/core/combinations/merge.json +2 -2
- package/example/materials_category_components/operations/core/modifications/perturb.json +6 -0
- package/package.json +1 -1
- package/schema/core/abstract/vector_2d.json +10 -0
- package/schema/core/primitive/array_of_2_numbers.json +11 -0
- package/schema/materials_category/compound_pristine_structures/two-dimensional/interface/configuration.json +65 -0
- package/schema/materials_category/defective_structures/one-dimensional/grain_boundary_linear/configuration.json +34 -0
- package/schema/materials_category/defective_structures/two-dimensional/adatom/configuration.json +26 -0
- package/schema/materials_category/defective_structures/two-dimensional/grain_boundary_planar/configuration.json +16 -0
- package/schema/materials_category/defective_structures/two-dimensional/island/configuration.json +48 -0
- package/schema/materials_category/defective_structures/two-dimensional/terrace/configuration.json +55 -0
- package/schema/materials_category/defective_structures/zero-dimensional/point_defect/base_configuration.json +30 -0
- package/schema/materials_category/defective_structures/zero-dimensional/point_defect/interstitial.json +23 -0
- package/schema/materials_category/defective_structures/zero-dimensional/point_defect/substitutional.json +23 -0
- package/schema/materials_category/defective_structures/zero-dimensional/point_defect/vacancy.json +23 -0
- package/schema/materials_category/manifest.yaml +53 -156
- package/schema/materials_category/pristine_structures/two-dimensional/nanoribbon.json +29 -0
- package/schema/materials_category/pristine_structures/two-dimensional/nanotape.json +29 -0
- package/schema/materials_category/pristine_structures/two-dimensional/slab.json +18 -6
- package/schema/materials_category/pristine_structures/two-dimensional/slab_strained_supercell.json +25 -0
- package/schema/materials_category/pristine_structures/two-dimensional/slab_strained_supercell_with_gap.json +18 -0
- package/schema/materials_category/processed_structures/two-dimensional/passivation/configuration.json +45 -0
- package/schema/materials_category_components/entities/auxiliary/one-dimensional/miller_indices_2d.json +13 -0
- package/schema/materials_category_components/entities/auxiliary/two-dimensional/termination.json +1 -0
- package/schema/materials_category_components/entities/auxiliary/zero-dimensional/crystal_site.json +4 -0
- package/schema/materials_category_components/entities/auxiliary/zero-dimensional/point_defect_site.json +30 -0
- package/schema/materials_category_components/entities/auxiliary/zero-dimensional/void_region.json +18 -0
- package/schema/materials_category_components/entities/core/zero-dimensional/vacancy.json +20 -0
- package/schema/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines.json +20 -0
- package/schema/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines_unique_repeated.json +37 -0
- package/schema/materials_category_components/entities/reusable/three-dimensional/crystal_lattice_base.json +20 -0
- package/schema/materials_category_components/entities/reusable/two-dimensional/crystal_lattice_planes.json +6 -11
- package/schema/materials_category_components/entities/reusable/two-dimensional/slab_stack_configuration.json +32 -0
- package/schema/materials_category_components/operations/core/combinations/enums.json +12 -0
- package/schema/materials_category_components/operations/core/combinations/merge.json +9 -23
- package/schema/materials_category_components/operations/core/combinations/stack.json +3 -5
- package/schema/materials_category_components/operations/core/modifications/perturb.json +16 -0
- package/schema/software/flavor.json +7 -0
- package/dist/js/example/materials_category_components/operations/core/combinations/stack_component.json +0 -128
- package/example/materials_category_components/operations/core/combinations/stack_component.json +0 -3
- package/schema/materials_category_components/entities/reusable/two-dimensional/slab_unit_cell.json +0 -33
- package/schema/materials_category_components/operations/core/combinations/stack_component.json +0 -14
|
@@ -1,128 +0,0 @@
|
|
|
1
|
-
{
|
|
2
|
-
"_id": "LCthJ6E2QabYCZqf3",
|
|
3
|
-
"basis": {
|
|
4
|
-
"coordinates": [
|
|
5
|
-
{
|
|
6
|
-
"id": 1,
|
|
7
|
-
"value": [
|
|
8
|
-
0,
|
|
9
|
-
0,
|
|
10
|
-
0
|
|
11
|
-
]
|
|
12
|
-
},
|
|
13
|
-
{
|
|
14
|
-
"id": 2,
|
|
15
|
-
"value": [
|
|
16
|
-
0.25,
|
|
17
|
-
0.25,
|
|
18
|
-
0.25
|
|
19
|
-
]
|
|
20
|
-
}
|
|
21
|
-
],
|
|
22
|
-
"elements": [
|
|
23
|
-
{
|
|
24
|
-
"id": 1,
|
|
25
|
-
"value": "Si"
|
|
26
|
-
},
|
|
27
|
-
{
|
|
28
|
-
"id": 2,
|
|
29
|
-
"value": "Si"
|
|
30
|
-
}
|
|
31
|
-
],
|
|
32
|
-
"name": "basis",
|
|
33
|
-
"units": "crystal"
|
|
34
|
-
},
|
|
35
|
-
"createdAt": "2016-04-03T05:25:37.430Z",
|
|
36
|
-
"creator": {
|
|
37
|
-
"_id": "HtxACY2wX4b2hS8Rv",
|
|
38
|
-
"cls": "User",
|
|
39
|
-
"slug": "exadmin"
|
|
40
|
-
},
|
|
41
|
-
"derivedProperties": [
|
|
42
|
-
{
|
|
43
|
-
"name": "volume",
|
|
44
|
-
"units": "angstrom^3",
|
|
45
|
-
"value": 131.1
|
|
46
|
-
},
|
|
47
|
-
{
|
|
48
|
-
"name": "density",
|
|
49
|
-
"units": "g/cm^3",
|
|
50
|
-
"value": 2.33
|
|
51
|
-
},
|
|
52
|
-
{
|
|
53
|
-
"name": "symmetry",
|
|
54
|
-
"spaceGroupSymbol": "Fd-3m",
|
|
55
|
-
"tolerance": {
|
|
56
|
-
"units": "angstrom",
|
|
57
|
-
"value": 0.3
|
|
58
|
-
}
|
|
59
|
-
},
|
|
60
|
-
{
|
|
61
|
-
"degree": 10,
|
|
62
|
-
"name": "p-norm",
|
|
63
|
-
"value": 0.71
|
|
64
|
-
},
|
|
65
|
-
{
|
|
66
|
-
"element": "Si",
|
|
67
|
-
"name": "elemental_ratio",
|
|
68
|
-
"value": 0.71
|
|
69
|
-
},
|
|
70
|
-
{
|
|
71
|
-
"name": "inchi",
|
|
72
|
-
"value": ""
|
|
73
|
-
},
|
|
74
|
-
{
|
|
75
|
-
"name": "inchi_key",
|
|
76
|
-
"value": ""
|
|
77
|
-
}
|
|
78
|
-
],
|
|
79
|
-
"exabyteId": "RKiswuxHKkF3uvLyA",
|
|
80
|
-
"formula": "Si",
|
|
81
|
-
"hash": "4ac3fa057e3530628eb1295c77110eaa",
|
|
82
|
-
"isDefault": false,
|
|
83
|
-
"isNonPeriodic": false,
|
|
84
|
-
"lattice": {
|
|
85
|
-
"name": "lattice",
|
|
86
|
-
"a": 5.14,
|
|
87
|
-
"alpha": 90,
|
|
88
|
-
"b": 5.14,
|
|
89
|
-
"beta": 90,
|
|
90
|
-
"c": 5.14,
|
|
91
|
-
"gamma": 90,
|
|
92
|
-
"type": "CUB",
|
|
93
|
-
"units": {
|
|
94
|
-
"angle": "degree",
|
|
95
|
-
"length": "angstrom"
|
|
96
|
-
},
|
|
97
|
-
"vectors": {
|
|
98
|
-
"a": [
|
|
99
|
-
5,
|
|
100
|
-
0.000121312,
|
|
101
|
-
0.000131415
|
|
102
|
-
],
|
|
103
|
-
"alat": 1,
|
|
104
|
-
"b": [
|
|
105
|
-
0.000121312,
|
|
106
|
-
5,
|
|
107
|
-
0.000121314
|
|
108
|
-
],
|
|
109
|
-
"c": [
|
|
110
|
-
0.000121313,
|
|
111
|
-
0.000121312,
|
|
112
|
-
5
|
|
113
|
-
],
|
|
114
|
-
"units": "angstrom"
|
|
115
|
-
}
|
|
116
|
-
},
|
|
117
|
-
"name": "Silicon FCC",
|
|
118
|
-
"owner": {
|
|
119
|
-
"_id": "HtxACY2wX4b2hS8Rv",
|
|
120
|
-
"cls": "Account",
|
|
121
|
-
"slug": "exabyte"
|
|
122
|
-
},
|
|
123
|
-
"scaledHash": "5bd4eb168e3530628eb1295d88221cbb",
|
|
124
|
-
"schemaVersion": "0.2.0",
|
|
125
|
-
"slug": "silicon-fcc",
|
|
126
|
-
"unitCellFormula": "Si2",
|
|
127
|
-
"updatedAt": "2016-04-04T17:58:42.867Z"
|
|
128
|
-
}
|
package/schema/materials_category_components/entities/reusable/two-dimensional/slab_unit_cell.json
DELETED
|
@@ -1,33 +0,0 @@
|
|
|
1
|
-
{
|
|
2
|
-
"$id": "materials-category-components/entities/reusable/two-dimensional/slab-unit-cell",
|
|
3
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
4
|
-
"title": "Slab Unit Cell Schema",
|
|
5
|
-
"description": "A slab unit cell consisting of repeated unique atomic layers and vacuum",
|
|
6
|
-
"type": "object",
|
|
7
|
-
"properties": {
|
|
8
|
-
"stack_components": {
|
|
9
|
-
"type": "array",
|
|
10
|
-
"items": {
|
|
11
|
-
"oneOf": [
|
|
12
|
-
{
|
|
13
|
-
"$ref": "atomic_layers_unique_repeated.json"
|
|
14
|
-
},
|
|
15
|
-
{
|
|
16
|
-
"$ref": "../../../entities/core/two-dimensional/vacuum.json"
|
|
17
|
-
}
|
|
18
|
-
]
|
|
19
|
-
},
|
|
20
|
-
"minItems": 2,
|
|
21
|
-
"description": "Components of the slab unit cell: repeated unique atomic layers and vacuum"
|
|
22
|
-
},
|
|
23
|
-
"direction": {
|
|
24
|
-
"$ref": "../../../../core/primitive/axis_3d_names_enum.json",
|
|
25
|
-
"default": "z",
|
|
26
|
-
"description": "Direction along which the components are stacked"
|
|
27
|
-
}
|
|
28
|
-
},
|
|
29
|
-
"required": [
|
|
30
|
-
"stack_components",
|
|
31
|
-
"direction"
|
|
32
|
-
]
|
|
33
|
-
}
|
package/schema/materials_category_components/operations/core/combinations/stack_component.json
DELETED
|
@@ -1,14 +0,0 @@
|
|
|
1
|
-
{
|
|
2
|
-
"$id": "materials-category-components/operations/core/combinations/stack-component",
|
|
3
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
4
|
-
"title": "Stack Component Schema",
|
|
5
|
-
"description": "A component of a stack, which can be a crystal or a vacuum",
|
|
6
|
-
"oneOf": [
|
|
7
|
-
{
|
|
8
|
-
"$ref": "../../../entities/core/three-dimensional/crystal.json"
|
|
9
|
-
},
|
|
10
|
-
{
|
|
11
|
-
"$ref": "../../../entities/core/two-dimensional/vacuum.json"
|
|
12
|
-
}
|
|
13
|
-
]
|
|
14
|
-
}
|