Computational Materials Science Python Packages

chgnet

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

mattersim

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

structuregraph-helpers

Helpers for working with pymatgen structure graphs.

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.

quacc

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

lobsterpy

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

easyunfold

Band structure unfolding made easy!

molsystem

Molsystem provides a general class for handling molecular and periodic systems

green-mbtools

Python module initialization and post processing of data for Green-Phys software suite.

lammps-step

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

seamm

The core of the SEAMM environment and graphical interface.

seamm-util

Utility classes and functions that support other MolSSI tools

masci-tools

Post-processing toolkit for electronic structure calculations

aiida-kkr

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

aiida-fleur

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

molcrys-kit

MolCrysKit is a Python toolkit for handling molecular crystals / organic-inorganic crystals, providing utilities for parsing crystallographic data, identifying molecules within crystals, and performing various analyses on molecular crystals.

dftbplus-step

A plug-in for DFTB+ in a SEAMM flowchart

read-structure-step

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

loop-step

A SEAMM plug-in which provides loops in flowcharts.

atomrdf

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

from-smiles-step

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

psi4-step

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

control-parameters-step

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

custom-step

A SEAMM plug-in for custom Python scripts in a flowchart.