Stars
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Useful scripts in Computaional Material Science.
Classical force field model for simulating atomic force microscopy images.
Functions for analysis of high resolution electron microscopy and spectroscopy data.
GPUFORT: S2S translation tool for CUDA Fortran and Fortran+X in the spirit of hipify
The modified versions of the MLIP package and the LAMMPS-MLIP interface
This repository provides a comprehensive suite of tools designed to enhance evaluations of PL spectrum phonon sideband.
Linear Combination of Debye and Einstein Functions for Heat Capacity
The Temperature Dependent Effective Potentials (TDEP) code
C++ implementation of Bader analysis charge extraction from VASP output
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Hardware-efficient learning of quantum many-body states. Code for simulating a U(1) lattice gauge theory and classifying topological order.
Spatially resolved solvation free energy maps from molecular dynamics simulations
This repository contains functions to be used with CRYSTAL.
Software to compute electronic transport quantities from multi-valley density of states
Predict relative permittivity and centroid shift for inorganic materials
A low energy condensed matter physics package for Geant4
👥 轻松创建研究组或组织网站 Easily create a stunning Research Group, Team, or Business Website with no-code
Rotation of spherical harmonics using Wigner-D matrices
A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.