#

entity-crystal

Here are 8 public repositories matching this topic...

Scindices / molssi-seamm--molsystem

Molsystem provides a general class for handling molecular and periodic systems

status-active role-library lang-python domain-cheminformatics method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi scope-focused method-physics domain-molecular-simulation task-system-model entity-crystal

Updated Jun 30, 2026
Python

Scindices / atomistic-machine-learning--schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

status-active lang-python interface-cli method-deep-learning role-framework entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-molecular-simulation entity-crystal method-geometric-learning domain-computational-chemistry task-property-prediction task-ml-potential

Updated Jul 28, 2026
Python

Scindices / deepmodeling--deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

Updated Jul 29, 2026
Python

Scindices / mir-group--nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

status-active lang-python interface-cli method-deep-learning role-framework entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-molecular-simulation entity-crystal method-geometric-learning domain-computational-chemistry task-ml-potential

Updated Jul 19, 2026
Python

Scindices / pyscf--pyscf

Python module for quantum chemistry

status-active lang-python lang-c entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused role-toolkit entity-crystal domain-computational-chemistry task-quantum-chemistry method-quantum lang-fortran

Updated Jul 27, 2026
Python

Scindices / cclib--cclib

Parsers and algorithms for computational chemistry logfiles

status-active lang-python interface-cli task-file-io method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda role-toolkit scope-swissknife entity-crystal domain-computational-chemistry task-property-prediction task-quantum-chemistry method-quantum

Updated Jul 30, 2026
Python

Scindices / materialsproject--pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

status-active lang-python interface-cli task-file-io task-structure-analysis method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda method-physics role-toolkit scope-swissknife entity-crystal domain-computational-chemistry task-property-prediction domain-materials

Updated Jul 29, 2026
Python

Scindices / cctbx--cctbx_project

Computational Crystallography Toolbox

status-active lang-python lang-cpp interface-cli domain-structural-biology task-file-io task-structure-analysis entity-protein interface-api status-published status-packaged-conda method-physics method-statistics role-toolkit scope-swissknife task-structure-prep entity-crystal domain-crystallography

Updated Jul 29, 2026
Python

Improve this page

Add a description, image, and links to the entity-crystal topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the entity-crystal topic, visit your repo's landing page and select "manage topics."