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ASE Tutorial for Thermodynamik für Modellierung und Simulation. This repository contains a Jupyter Notebook tutorial introducing the Atomic Simulation Environment (ASE) and its use in building, vis…
Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package under the GNU GPL license, designed to rapidly generate mac…
A tool to analyze the structural chirality of 2D halide perovskites
Datasets for benchmarking machine learning models for predicting Li-ion migration
Extrapolating Beyond C60: Advancing Prediction of Fullerene Isomers with FullereneNet
Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks
A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing and evaluation of these simulations.
This library consists of two parts: the Cocrystal prediction by machine learning section (using Python 3.9) and the computer vision classification section (using Python 3.10). Corresponding scienti…
LaTeX note on Condensed Matter Theory (Course ID [PHY4804]) at Westlake University, Fall 2025
A Free and Open Source Python Library for Multiobjective Optimization
NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO
[CEJ 2025] d-Band Center-Guided Crystal Diffusion Generative Model
Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs
Property prediction method integrating group contribution and Gaussian process regression models
This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be used with an ASE calculator and ASE optimization tools but u…
More efficient and faster version of pyscal
Python library written in C++ for calculation of local atomic structural environment
🌟 [NeurIPS '25 Spotlight] Official implement of QHFlow for DFT Hamiltonian prediction
A repo for the drx to delta phase transformation
Fast and Accurate ML in 3 Lines of Code
Repository for the Evans group ferroelectric search program using the CSD Python API