domain-materials

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Scindices / lammps--lammps

Public development project of the LAMMPS MD software package

status-active lang-python lang-cpp interface-cli role-framework entity-small-molecule interface-api status-published status-packaged-conda scope-focused method-physics domain-molecular-simulation entity-trajectory interface-gpu lang-cuda entity-crystal task-md-engine domain-materials

Updated Jul 28, 2026
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Scindices / materialsproject--pymatgen

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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 / glotzerlab--freud

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Powerful, efficient particle trajectory analysis in scientific Python.

status-active role-library lang-python lang-cpp task-structure-analysis interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-physics method-statistics domain-molecular-simulation task-trajectory-analysis entity-trajectory entity-crystal domain-materials

Updated Jul 29, 2026
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