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Computational Materials Science Python Packages

Python packages with the GitHub topic computational-materials-science. Sorted by relevance, with stars and monthly downloads.
Quantum-Accelerators
quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

508K 257 70
microsoft
mattersim

MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

443K 536 80
JaGeo
lobsterpy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

285K 121 35
CederGroupHub
chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

46K 380 98
kjappelbaum
structuregraph-helpers

Helpers for working with pymatgen structure graphs.

30K 12 3
SMTG-Bham
doped

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

11K 251 44
molssi-seamm
seamm

The core of the SEAMM environment and graphical interface.

5K 17 2
Green-Phys
green-mbtools

Collection of Python tools for quantum many-body simulation using Green Software Package

4K 7 2
molssi-seamm
molsystem

Molsystem provides a general class for handling molecular and periodic systems

3K 5 2
molssi-seamm
lammps-step

A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.

3K 2 2
JuDFTteam
masci-tools

Post-processing toolkit for electronic structure calculations

3K 18 11
JuDFTteam
aiida-kkr

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

3K 16 10
molssi-seamm
seamm-util

Utility classes and functions that support other MolSSI tools

2K 1 1
SMTG-Bham
easyunfold

Band structure unfolding made easy!

2K 64 15
molssi-seamm
read-structure-step

A SEAMM plug-in to read and write common formats in computational chemistry

2K 0 1
molssi-seamm
psi4-step

A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.

1K 5 1
molssi-seamm
dftbplus-step

A plug-in for DFTB+ in a SEAMM flowchart

1K 2 2
JuDFTteam
aiida-fleur

AiiDA Plugin for running the FLEUR code and its input generator. Also includes high-level workchains and utilities

1K 15 8
molssi-seamm
loop-step

A SEAMM plug-in which provides loops in flowcharts.

1K 1 0
molssi-seamm
control-parameters-step

A plug-in for control parameters, e.g. command line arguments, for SEAMM

938 0 1
PhasesResearchLab
pysipfenn

Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibility, (2) optimizations for ordered, dilute, and random atomic configurations, and (3) automated model tuning.

908 24 6
molssi-seamm
from-smiles-step

A SEAMM plug-in for creating structures from a SMILES string.

898 0 0
pyscal
atomrdf

atomRDF is a python tool for ontology-based creation, manipulation, and querying of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).

849 11 1
pyscal
pyscal-rdf

atomRDF is a python tool for ontology-based creation, manipulation, and querying of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).

671 11 1
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