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The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.
Defect analysis modules for pymatgen
Package for Alloy Interstitial Predictions using Artificial Intelligence (PAIPAI), by Siya Zhu
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …
An open-source Python library providing utilities for simulating diffraction
Crystal structure container and parsers for structure formats.
GRACE models and gracemaker (as implemented in TensorPotential package)
Python bindings to ObjCryst++ Object-Oriented Crystallographic Library
Reads crystallographic cif files and simulates diffraction
xrayutilities - a package with useful scripts for X-ray diffraction physicists
elastic_vasp is a VASP-based Python tool that generates strained structures and extracts elastic constants from strain-energy calculations for several crystal symmetries
Machine-learning-driven VASP interface using MACE potentials
Software for automated molecular dynamics exploration
A python3 code to create slabs and interfaces for first-principles/VASP calculations.
The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
DARA: Data-driven Automated Rietveld Analysis for powder XRD phase search and refinement
Atomistic machine learning models you can use everywhere for everything
Torch-native, batchable, atomistic simulations.
Differentiable, Hardware Accelerated, Molecular Dynamics
ASE framework for Monte Carlo simulations with machine learned interatomic potentials
A vectorised implementation of the Debye Scattering Equation on CPU and GPU
Build and publish crates with pyo3, cffi and uniffi bindings as well as rust binaries as python packages
deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from powder X-ray diffraction (PXRD) data.