Modulated automation of cluster expansion based on atomate2 and Jobflow
☆12Mar 14, 2026Updated last week
Alternatives and similar repositories for WFacer
Users that are interested in WFacer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Statistical Mechanics on Lattices☆94Mar 14, 2026Updated last week
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Python package to analyse the structural dynamics of perovskites☆50Jan 14, 2026Updated 2 months ago
- ☆28Nov 4, 2024Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Feb 23, 2026Updated last month
- ☆17Mar 24, 2025Updated 11 months ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 7 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆92Updated this week
- ☆18Jul 29, 2024Updated last year
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated last month
- Machine learning interatomic potential for condensed-phase reactive chemistry☆22Jun 6, 2024Updated last year
- Defect analysis modules for pymatgen☆61Updated this week
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆19Feb 10, 2026Updated last month
- Jupyter Book source files for 2022 MSD summer research internship.☆13Jul 10, 2023Updated 2 years ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated 11 months ago
- Tutorial to learn basic features of atomate2☆15Sep 17, 2024Updated last year
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Feb 13, 2024Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆57Feb 23, 2026Updated last month
- A Python 3 script to visualise atomic displacement using the Vesta file format☆23Apr 19, 2020Updated 5 years ago
- ☆11Sep 16, 2024Updated last year
- Create new MOFs by combining generative AI and simulation on HPC☆27Updated this week
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 6 months ago
- ☆15Nov 29, 2023Updated 2 years ago
- An overview of literature that discusses the use of machine learning for atomistic simulations☆44Apr 11, 2023Updated 2 years ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Mar 12, 2026Updated last week
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- Library for computing anisotropy extension to SOAP descriptors☆11Mar 13, 2026Updated last week
- jobflow is a library for writing computational workflows.☆118Mar 9, 2026Updated last week
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- ☆10Sep 26, 2025Updated 5 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆51Feb 23, 2026Updated 3 weeks ago
- More efficient and faster version of pyscal☆28Mar 2, 2026Updated 2 weeks ago
- Python tools for working with LAMMPS files☆15Jan 5, 2026Updated 2 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆78Updated this week
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆45Feb 24, 2025Updated last year
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆14Jan 23, 2026Updated last month
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago