Computational Materials Science Python Packages

quacc

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

mattersim

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

lobsterpy

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

chgnet

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

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.

seamm

The core of the SEAMM environment and graphical interface.

green-mbtools

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

molsystem

Molsystem provides a general class for handling molecular and periodic systems

lammps-step

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

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.

seamm-util

Utility classes and functions that support other MolSSI tools

easyunfold

Band structure unfolding made easy!

read-structure-step

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

psi4-step

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

dftbplus-step

A plug-in for DFTB+ in a SEAMM flowchart

aiida-fleur

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

loop-step

A SEAMM plug-in which provides loops in flowcharts.

control-parameters-step

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

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.

from-smiles-step

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

atomrdf

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

pyscal-rdf

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