A code to generate atomic structure with symmetry

An on-the-fly Atomistic Calculator Based on Gaussian Process Regression

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

A suite of auto-regressive and Seq2Seq (sequence-to-sequence) transformer models for tabular and relational synthetic data generation.

Crystal Structure Search

Data for PLUMED Masterclass 22.12 - Liquid-solid chemical potential differences with the environment similarity CV

This repository contains data science educational materials developed by DSECOP Fellows.

DFT simulation of He atom

Automatic search for the most stable magnetic state of a given structure

SHTOOLS - Spherical Harmonic Tools

Python API for the extended tight binding program package

X-ray diffraction calculations

Machine Learning Interatomic Potential Predictions

A mathematica package for irreducible representations of space group

DFTB+ general package for performing fast atomistic simulations

ab initio Transmission Electron Microscopy

quick analysis of vasp calculation

Black-box optimization for Julia

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Multiple Scattering Theory code for first principles calculations

A python metaheuristic optimization library. Currently supports Genetic Algorithms, Gravitational Search, Cross Entropy, and PBIL.

Curated list of known efforts in materials informatics, i.e. in modern materials science

A modular active learning framework for Python

Pytorch implementations of Bayes By Backprop, MC Dropout, SGLD, the Local Reparametrization Trick, KF-Laplace, SG-HMC and more

Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"

Lecture notes for Phys467 in UNLV

computational physics class taught at UNLV (Phys300)

Spherical CNNs

Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS

Implements group theory in Python