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.

1.1M 258 73

mattersim

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

896K 551 82

lobsterpy

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

249K 122 35

chgnet

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

56K 381 98

structuregraph-helpers

Helpers for working with pymatgen structure graphs.

23K 12 3

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.

10K 253 46

seamm

The core of the SEAMM environment and graphical interface.

3K 17 2

molsystem

3K 5 2

aiida-kkr

AiiDA plugin for the JuKKR codes

3K 16 10

masci-tools

Post-processing toolkit for electronic structure calculations

2K 18 11

easyunfold

Collection of code for band unfolding

2K 65 15

lammps-step

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

2K 2 2

green-mbtools

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

2K 7 2

seamm-util

Utility classes and functions that support other MolSSI tools

2K 1 1

aiida-fleur

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

1K 15 8

dftbplus-step

A plug-in for DFTB+ in a SEAMM flowchart

1K 2 2

read-structure-step

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

1K 0 1

atomrdf

Ontology based structural manipulation and quering

1K 11 1

from-smiles-step

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

875 0 0

loop-step

A SEAMM plug-in which provides loops in flowcharts.

847 1 0

psi4-step

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

783 5 1

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.

775 24 6

control-parameters-step

A SEAMM plug-in for defining command-line parameters for a flowchart.

766 0 1

custom-step

A step in the workflow for custom Python code

598 0 0