Material Science Python Packages

pylife

a general library for fatigue and reliability

dara-xrd

DARA: Data-driven Automated Rietveld Analysis for powder XRD phase search and refinement

mdapy

A simple and fast python library to handle the data generated from molecular dynamics simulations

skmatter

A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities

pqanalysis

PQAnalysis is a API/CLI python package for the analysis of MD simulations

phaseshifts

Calculate elastic electron atom scattering (EEAS) phase shifts in solid materials for LEED modelling

torch-pme

Particle-mesh based calculations of long-range interactions in PyTorch

rsspolymlp

Framework for random structure search using polynomial MLPs

pylife-odbserver

a general library for fatigue and reliability

pylife-odbclient

a general library for fatigue and reliability

neoma-pcam

NEOMA: Real-time Physical AI & Edge Appliance powered by P-CAM (0.72ms Latency & Silicon SEAL Verification)

rddac

Python interface for the RDDAC dataset: 9,000 deep drawing experiments with several modalities for ML and manufacturing research

dsms-sdk

Python SDK core-package for working with the DataSpace Management System (DSMS)

care-crn

Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evaluators and Julia-solvers for microkinetic modelling.

glasspy

Python module for scientists working with glass materials

merrypopins

a library for analysing nano-indentation experiment data

aidsorb

Python package for deep learning on porous materials and beyond.

pymoxel

Python package for parallel calculation of energy voxels.

novomcp

The open computational chemistry engine for drug discovery and materials science; MCP + REST + Workbench + Next.js dashboard, wrapping RDKit, GROMACS, AutoDock, OpenFold, Chai, Boltz, Gnina.

frac-to-cart-coordinates

A lightweight Python package for converting between fractional and Cartesian coordinates, supporting both forward and inverse transformations.

gptchem

Use GPT-3 to solve chemistry problems

ckanext-csvtocsvw

Extention to automate meta data creation for csv files with the help of the csvtocsvw tool of mat-o-lab.

mechmat

Python package for the definition of materials used during mechanical engineering calculations

hetbuilder

Builds 2D heterostructures via coincidence lattice theory.