Configurations contain a structure and associated calculated property data. These function as the data points in a dataset.
Other file schemas
The following table provides a description of the columns found in untarred dataset parquet downloads: <dataset-id>/co/*.parquet.
| Key | Explanation | Column Type |
|---|---|---|
| property_id | Truncated property_hash prepended by 'PO_'. |
string |
| property_hash | Hash over calculated property fields. | string |
| last_modified | Date when this object was last modified in the database. | timestamp |
| dataset_id | Unique id of the dataset to which this structure and set of calculated properties belongs. | string |
| multiplicity | Number of occurences of this structure and set of calculated properties in the dataset. | integer |
| software | Software used for generating calculated properties. | string |
| method | Level of theory/method used when generating calculated properties (i.e. DFT-PBE). | string |
| energy | Calculated energy, where selected energy is conjugate with atomic forces. | double |
| atomic_forces | Forces as implemented in i.e. VASP software: the first derivative of the total energy. | array<array<double>> |
| cauchy_stress | Size 9 (3x3) stress tensor. | array<array<double>> |
| cauchy_stress_volume_normalized | Whether stress has been normalized by cell volume. | boolean |
| electronic_band_gap | undefined | double |
| electronic_band_gap_type | If known, type is direct or indirect. |
string |
| formation_energy | undefined | double |
| adsorption_energy | undefined | double |
| atomization_energy | undefined | double |
| max_force_norm | The maximum norm of atomic forces. | double |
| mean_force_norm | The mean norm of atomic forces. | double |
| energy_above_hull | undefined | double |
| configuration_id | Truncated configuration_hash prepended by 'CO_'. |
string |
| configuration_hash | Hash over fields related to structure. | string |
| structure_hash | Hash over subset of fields related to structure, intended to allow comparison without reference to dataset-specific information. | string |
| cell | 3 x 3 array representing the unit cell | array<array<double>> |
| positions | N x 3 array representing the Cartesian coordinates of the N atoms in a system |
Nested arrays of doubles |
| pbc | Periodic boundary conditions | array<boolean> |
| chemical_formula_hill | Chemical formula of structure in Hill format | string |
| chemical_formula_reduced | Chemical formula of structure in empirical format | string |
| chemical_formula_anonymous | Chemical formula in Hill format with chemical symbols anonymized to A, B, C...Aa, Ab, Ac... | string |
| elements | Elemental symbols of distinct atomic species in a structure. |
Array of strings |
| elements_ratios | Ratio of each atomic species in a structure, given in the same order as elements. |
Array of doubles |
| atomic_numbers | Atomic numbers of each atom in a structure. |
Array of integers |
| nsites | Count of atoms in a structure. | integer |
| nelements | Count of distinct atomic species in a structure. | integer |
| nperiodic_dimensions | Count of dimensions for which PBC is true. | integer |
| dimension_types | undefined |
Array of integers |
| names | ColabFit-internal name of a structure, allowing sorting and selection. |
Array of strings |
| labels | Tags may be used to describe characteristics of a structure. |
Array of strings |
| property_metadata_path | ColabFit-internal path to file containing property-related metadata. | string |
| configuration_metadata_path | ColabFit-internal path to file containing structure-related metadata. | string |
adsorption_energy
atomic_forces
atomization_energy
cauchy_stress
cauchy_stress_volume_normalized
chemical_formula_hill
configuration_id
dataset_id
electronic_band_gap
electronic_band_gap_type
energy
energy_above_hull
formation_energy
metadata_id
method
software
atomic numbers
cell
pbc
positions
Same as fields included in structure hash above, with the addition of a ColabFit-internal ID representing configuration metadata.