Computational Materials Science Python Packages

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.

mattersim

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

chgnet

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

structuregraph-helpers

Helpers for working with pymatgen structure graphs.

seamm

The core of the SEAMM environment and graphical interface.

easyunfold

Band structure unfolding made easy!

molsystem

Molsystem provides a general class for handling molecular and periodic systems

quacc

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

lammps-step

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

seamm-util

Utility classes and functions that support other MolSSI tools

lobsterpy

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

read-structure-step

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

green-mbtools

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

loop-step

A SEAMM plug-in which provides loops in flowcharts.

masci-tools

Post-processing toolkit for electronic structure calculations

table-step

A SEAMM plug-in for data tables in a flowchart.

psi4-step

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

aiida-kkr

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

dftbplus-step

A plug-in for DFTB+ in a SEAMM flowchart

fibernet

FiberNet 4.2 + FiberScope 3.1: fiber-network design, simulation, learning, inverse design, and printable 3D workflows

aiida-fleur

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

pyiann

IANN (InterAtomic Neural Network) framework is an equivariant interatomic neural network potential framework package

matvu

Automatic viewpoint optimization and visualization for materials structures.

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.