@mat3ra/esse 2025.7.1-0 → 2025.7.29-0

package/schema/materials_category/pristine_structures/two-dimensional/nanoribbon.json

@@ -0,0 +1,29 @@
+{
+    "$id": "materials-category/pristine-structures/two-dimensional/nanoribbon",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Nanoribbon Configuration Schema",
+    "description": "A nanoribbon unit cell consisting of nanotape and vacuum stacked in X direction.",
+    "allOf": [
+        {
+            "$ref": "../../../materials_category_components/operations/core/combinations/stack.json"
+        }
+    ],
+    "properties": {
+        "stack_components": {
+            "type": "array",
+            "minItems": 2,
+            "maxItems": 2,
+            "items": [
+                {
+                    "$ref": "nanotape.json"
+                },
+                {
+                    "$ref": "../../../materials_category_components/entities/core/two-dimensional/vacuum.json"
+                }
+            ]
+        },
+        "direction": {
+            "default": "x"
+        }
+    }
+} 

package/schema/materials_category/pristine_structures/two-dimensional/nanotape.json

@@ -0,0 +1,29 @@
+{
+    "$id": "materials-category/pristine-structures/two-dimensional/nanotape",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "NanoTape Configuration Schema",
+    "description": "A nanotape unit cell consisting of crystal lattice lines and vacuum stacked in Y direction.",
+    "allOf": [
+        {
+            "$ref": "../../../materials_category_components/operations/core/combinations/stack.json"
+        }
+    ],
+    "properties": {
+        "stack_components": {
+            "type": "array",
+            "minItems": 2,
+            "maxItems": 2,
+            "items": [
+                {
+                    "$ref": "../../../materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines_unique_repeated.json"
+                },
+                {
+                    "$ref": "../../../materials_category_components/entities/core/two-dimensional/vacuum.json"
+                }
+            ]
+        },
+        "direction": {
+            "default": "y"
+        }
+    }
+} 

package/schema/materials_category/pristine_structures/two-dimensional/slab.json

@@ -2,16 +2,28 @@
     "$id": "materials-category/pristine-structures/two-dimensional/slab",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "Slab Configuration Schema",
-    "description": "A slab structure configuration that can optionally include a supercell transformation in the xy plane",
+    "description": "A slab unit cell consisting of repeated unique atomic layers and vacuum.",
     "allOf": [
         {
-            "$ref": "../../../materials_category_components/entities/reusable/two-dimensional/slab_unit_cell.json"
+            "$ref": "../../../materials_category_components/operations/core/combinations/stack.json"
         }
     ],
     "properties": {
-        "xy_supercell_matrix": {
-            "$ref": "../../../materials_category_components/entities/auxiliary/two-dimensional/supercell_matrix_2d.json",
-            "description": "Optional 2x2 transformation matrix for creating a supercell in the xy plane"
+        "stack_components": {
+            "type": "array",
+            "minItems": 2,
+            "maxItems": 2,
+            "items": [
+                {
+                    "$ref": "../../../materials_category_components/entities/reusable/two-dimensional/atomic_layers_unique_repeated.json"
+                },
+                {
+                    "$ref": "../../../materials_category_components/entities/core/two-dimensional/vacuum.json"
+                }
+            ]
+        },
+        "direction": {
+            "default": "z"
         }
     }
-} 
+}

package/schema/materials_category/pristine_structures/two-dimensional/slab_strained_supercell.json

@@ -0,0 +1,25 @@
+{
+    "$id": "materials-category/pristine-structures/two-dimensional/slab-strained-supercell",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Slab Strained Supercell Configuration Schema",
+    "description": "A slab structure configuration with supercell transformation and strain matrix in the xy plane",
+    "allOf": [
+        {
+            "$ref": "slab.json"
+        }
+    ],
+    "properties": {
+        "xy_supercell_matrix": {
+            "$ref": "../../../materials_category_components/entities/auxiliary/two-dimensional/supercell_matrix_2d.json",
+            "description": "2x2 transformation matrix for creating a supercell in the xy plane"
+        },
+        "strain_matrix": {
+            "$ref": "../../../core/abstract/matrix_3x3.json",
+            "description": "3x3 strain matrix for deforming the structure"
+        }
+    },
+    "required": [
+        "xy_supercell_matrix",
+        "strain_matrix"
+    ]
+} 

package/schema/materials_category/pristine_structures/two-dimensional/slab_strained_supercell_with_gap.json

@@ -0,0 +1,18 @@
+{
+    "$id": "materials-category/pristine-structures/two-dimensional/slab-strained-supercell-with-gap",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Slab Strained Supercell with Gap Configuration Schema",
+    "description": "A slab structure configuration with supercell transformation, strain matrix, and optional gap for film positioning",
+    "allOf": [
+        {
+            "$ref": "slab_strained_supercell.json"
+        }
+    ],
+    "properties": {
+        "gap": {
+            "type": "number",
+            "description": "If provided, the film is shifted to have it as smallest distance to the substrate",
+            "minimum": 0
+        }
+    }
+} 

package/schema/materials_category/processed_structures/two-dimensional/passivation/configuration.json

@@ -0,0 +1,45 @@
+{
+    "$id": "materials-category/processed-structures/two-dimensional/passivation/configuration",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Passivation Configuration Schema",
+    "description": "Configuration for a passivation that adds passivating atoms to a material surface.",
+    "allOf": [
+        {
+            "$ref": "../../../../materials_category_components/operations/core/combinations/merge.json"
+        }
+    ],
+    "properties": {
+        "merge_components": {
+            "type": "array",
+            "minItems": 2,
+            "items": {
+                "anyOf": [
+                    {
+                        "$ref": "../../../../material.json"
+                    },
+                    {
+                        "$ref": "../../../../materials_category_components/entities/auxiliary/zero-dimensional/point_defect_site.json"
+                    }
+                ]
+            }
+        },
+        "merge_method": {
+            "default": "ADD"
+        },
+        "passivant": {
+            "$ref": "../../../../materials_category_components/entities/core/zero-dimensional/atom.json",
+            "description": "The passivating element to add to the surface"
+        },
+        "bond_length": {
+            "type": "number",
+            "default": 1.0,
+            "description": "The bond length for the passivating atoms"
+        }
+    },
+    "required": [
+        "merge_components",
+        "merge_method",
+        "passivant",
+        "bond_length"
+    ]
+} 

package/schema/materials_category_components/entities/auxiliary/one-dimensional/miller_indices_2d.json

@@ -0,0 +1,13 @@
+{
+    "$id": "materials-category-components/entities/auxiliary/one-dimensional/miller-indices-2d",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "2D Miller Indices Schema",
+    "description": "2D Miller indices [u, v] defining crystallographic line directions",
+    "type": "array",
+    "minItems": 2,
+    "maxItems": 2,
+    "items": {
+        "type": "integer"
+    },
+    "description": "The (u,v) Miller indices for the line direction"
+} 

package/schema/materials_category_components/entities/auxiliary/two-dimensional/termination.json

@@ -19,6 +19,7 @@
                 },
                 {
                     "type": "string",
+                    "description": "A string representing a stoichiometric formula for surface atoms of a plane, e.g. 'SrTiO', 'SrO', 'O2' or 'Hf2O'",
                     "pattern": "^([A-Z][a-z]?[0-9]*)+$"
                 }
             ]

package/schema/materials_category_components/entities/auxiliary/zero-dimensional/crystal_site.json

@@ -5,11 +5,15 @@
     "description": "A site in a crystal that can be populated with an atom, vacancy, or void. Should be place in a target basis.",
     "type": "object",
     "properties": {
+        "crystal": {
+            "$ref": "../../../entities/core/three-dimensional/crystal.json"
+        },
         "coordinate": {
             "$ref": "../../../../core/abstract/coordinate_3d.json"
         }
     },
     "required": [
+        "crystal",
         "coordinate"
     ]
 }

package/schema/materials_category_components/entities/auxiliary/zero-dimensional/point_defect_site.json

@@ -0,0 +1,30 @@
+{
+    "$id": "materials-category-components/entities/auxiliary/zero-dimensional/point-defect-site",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Point Defect Site Schema",
+    "description": "A crystal site with defect information (atom or vacancy) for point defects",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "./crystal_site.json"
+        },
+        {
+            "type": "object",
+            "properties": {
+                "element": {
+                    "anyOf": [
+                        {
+                            "$ref": "../../../entities/core/zero-dimensional/atom.json"
+                        },
+                        {
+                            "$ref": "../../../entities/core/zero-dimensional/vacancy.json"
+                        }
+                    ]
+                }
+            },
+            "required": [
+                "element"
+            ]
+        }
+    ]
+} 

package/schema/materials_category_components/entities/auxiliary/zero-dimensional/void_region.json

@@ -0,0 +1,18 @@
+{
+    "$id": "materials-category-components/entities/auxiliary/zero-dimensional/void-region",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Void Region Schema",
+    "description": "A void region that applies coordinate condition to a crystal or slab and creates a void region",
+    "properties": {
+        "crystal": {
+            "$ref": "../../../../materials_category_components/entities/core/three-dimensional/crystal.json"
+        },
+        "coordinate_condition": {
+            "$ref": "../../../../core/reusable/coordinate_conditions/index.json"
+        }
+    },
+    "required": [
+        "crystal",
+        "coordinate_condition"
+    ]
+} 

package/schema/materials_category_components/entities/core/zero-dimensional/vacancy.json

@@ -0,0 +1,20 @@
+{
+    "$id": "materials-category-components/entities/core/zero-dimensional/vacancy",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Vacancy Schema",
+    "description": "A chemical element that can be placed at a crystal site",
+    "type": "object",
+    "properties": {
+        "chemical_element": {
+            "allOf": [
+                {
+                    "$ref": "../../../../definitions/chemical_elements.json#extra"
+                }
+            ],
+            "default": "Vac"
+        }
+    },
+    "required": [
+        "chemical_element"
+    ]
+}

package/schema/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines.json

@@ -0,0 +1,20 @@
+{
+    "$id": "materials-category-components/entities/reusable/one-dimensional/crystal-lattice-lines",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Crystal Lattice Lines Schema",
+    "description": "A set of crystal lattice lines defined by 2D Miller indices",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../three-dimensional/crystal_lattice_base.json"
+        }
+    ],
+    "properties": {
+        "miller_indices_2d": {
+            "$ref": "../../../entities/auxiliary/one-dimensional/miller_indices_2d.json"
+        }
+    },
+    "required": [
+        "miller_indices_2d"
+    ]
+} 

package/schema/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines_unique_repeated.json

@@ -0,0 +1,37 @@
+{
+    "$id": "materials-category-components/entities/reusable/one-dimensional/crystal-lattice-lines-unique-repeated",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Crystal Lattice Lines Unique Repeated Schema",
+    "description": "Crystal lattice lines unique with integer number of repetitions, forming a full periodic structure with terminations",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "crystal_lattice_lines.json"
+        }
+    ],
+    "properties": {
+        "termination_top": {
+            "$ref": "../../../entities/auxiliary/two-dimensional/termination.json",
+            "description": "Termination of the top layer"
+        },
+        "termination_bottom": {
+            "$ref": "../../../entities/auxiliary/two-dimensional/termination.json",
+            "description": "Termination of the bottom layer"
+        },
+        "number_of_repetitions_width": {
+            "type": "integer",
+            "minimum": 1,
+            "default": 1,
+            "description": "Number of repetitions in width direction"
+        },
+        "number_of_repetitions_length": {
+            "type": "integer",
+            "minimum": 1,
+            "default": 1,
+            "description": "Number of repetitions in length direction"
+        }
+    },
+    "required": [
+        "termination_top"
+    ]
+} 

package/schema/materials_category_components/entities/reusable/three-dimensional/crystal_lattice_base.json

@@ -0,0 +1,20 @@
+{
+    "$id": "materials-category-components/entities/reusable/three-dimensional/crystal-lattice-base",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Crystal Lattice Base Schema",
+    "description": "Base schema for crystal lattice structures defined by crystal and miller indices",
+    "type": "object",
+    "properties": {
+        "crystal": {
+            "$ref": "../../core/three-dimensional/crystal.json"
+        },
+        "use_conventional_cell": {
+            "type": "boolean",
+            "description": "Use the conventional cell for the crystal structure",
+            "default": true
+        }
+    },
+    "required": [
+        "crystal"
+    ]
+} 

package/schema/materials_category_components/entities/reusable/two-dimensional/crystal_lattice_planes.json

@@ -4,22 +4,17 @@
     "title": "Crystal Lattice Planes Schema",
     "description": "A set of all possible planes in a crystal defined by Miller indices",
     "type": "object",
+    "allOf": [
+        {
+            "$ref": "../three-dimensional/crystal_lattice_base.json"
+        }
+    ],
     "properties": {
-        "crystal": {
-            "$ref": "../../../entities/core/three-dimensional/crystal.json"
-        },
         "miller_indices": {
             "$ref": "../../../entities/auxiliary/two-dimensional/miller_indices.json"
-        },
-        "use_conventional_cell": {
-            "type": "boolean",
-            "description": "Use the conventional cell for the crystal structure",
-            "default": true
         }
     },
     "required": [
-        "crystal",
-        "miller_indices",
-        "use_conventional_cell"
+        "miller_indices"
     ]
 }

package/schema/materials_category_components/entities/reusable/two-dimensional/slab_stack_configuration.json

@@ -0,0 +1,32 @@
+{
+    "$id": "materials-category-components/entities/reusable/two-dimensional/slab-stack-configuration",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Slab Stack Configuration Schema",
+    "description": "Base configuration for a slab stack with another component and vacuum in the z-direction.",
+    "allOf": [
+        {
+            "$ref": "../../../operations/core/combinations/stack.json"
+        }
+    ],
+    "properties": {
+        "stack_components": {
+            "type": "array",
+            "minItems": 3,
+            "maxItems": 3,
+            "items": [
+                {
+                    "$ref": "../../../../materials_category/pristine_structures/two-dimensional/slab.json"
+                },
+                {
+                    "type": "object"
+                },
+                {
+                    "$ref": "../../core/two-dimensional/vacuum.json"
+                }
+            ]
+        },
+        "direction": {
+            "default": "z"
+        }
+    }
+} 

package/schema/materials_category_components/operations/core/combinations/enums.json

@@ -0,0 +1,12 @@
+{
+    "$id": "materials-category-components/operations/core/combinations/enums",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Merge Methods Enum",
+    "description": "Available methods for merging components",
+    "type": "string",
+    "enum": [
+        "ADD",
+        "REPLACE",
+        "YIELD"
+    ]
+} 

package/schema/materials_category_components/operations/core/combinations/merge.json

@@ -5,29 +5,15 @@
     "description": "A component of a stack, which can be a crystal or a vacuum",
     "properties": {
         "merge_components": {
-            "type": "array",
-            "items": {
-                "anyOf": [
-                    {
-                        "$ref": "../../../entities/core/three-dimensional/crystal.json"
-                    },
-                    {
-                        "$ref": "../../../entities/core/two-dimensional/vacuum.json"
-                    },
-                    {
-                        "$ref": "../../../entities/core/three-dimensional/void.json"
-                    }
-                ]
-            }
+            "type": "array"
         },
-        "method": {
-            "type": "string",
-            "description": "Method to merge components: add, subtract (when merging with void), replace (overwrite upon collision), or yield (keep previous upon collision)",
-            "enum": [
-                "add",
-                "replace",
-                "yield"
-            ]
+        "merge_method": {
+            "$ref": "./enums.json",
+            "description": "Method to merge components: add, subtract (when merging with void), replace (overwrite upon collision), or yield (keep previous upon collision)"
         }
-    }
+    },
+    "required": [
+        "merge_components",
+        "merge_method"
+    ]
 }

package/schema/materials_category_components/operations/core/combinations/stack.json

@@ -2,13 +2,11 @@
     "$id": "materials-category-components/operations/core/combinations/stack",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "Stack Schema",
-    "description": "A stack of components, which can be crystals or vacuums, arranged in a specified direction",
+    "description": "A stack of components in a certain direction. The specific types of components should be defined by the inheriting schema.",
+    "type": "object",
     "properties": {
         "stack_components": {
-            "type": "array",
-            "items": {
-                "$ref": "./stack_component.json"
-            }
+            "type": "array"
         },
         "direction": {
             "$ref": "../../../../core/primitive/axis_3d_names_enum.json"

package/schema/materials_category_components/operations/core/modifications/perturb.json

@@ -0,0 +1,16 @@
+{
+    "$id": "materials-category-components/operations/core/modifications/perturb",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Perturbation Schema",
+    "description": "A perturbation operation that modifies a configuration by applying a perturbation to atoms coordinates.",
+    "type": "object",
+    "properties": {
+        "material": {
+            "$ref": "../../../../material.json"
+        },
+        "perturbation_function": {
+            "type": "string",
+            "description": "A function that defines the perturbation (delta in coordinates) to be applied to the atomic coordinates."
+        }
+    }
+}

package/schema/software/flavor.json

@@ -27,6 +27,13 @@
             "items": {
                 "$ref": "../workflow/unit/input/_inputItemId.json"
             }
+        },
+        "supportedApplicationVersions": {
+            "description": "list of application versions this flavor supports",
+            "type": "array",
+            "items": {
+                "type": "string"
+            }
         }
     }
 }