Python interface for the zeo++ package
☆17Aug 15, 2025Updated 7 months ago
Alternatives and similar repositories for pyzeo
Users that are interested in pyzeo are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 weeks ago
- zeo++ fork of the LSMO☆23Dec 19, 2022Updated 3 years ago
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- Reproduction of CGCNN for predicting material properties☆24Mar 10, 2026Updated last week
- ☆14Updated this week
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Jun 28, 2024Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆43Oct 17, 2025Updated 5 months ago
- An example repository for creating a nomad distribution with custom plugins.☆12Updated this week
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Jan 12, 2021Updated 5 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 5 months ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- BERTOS: transformer for oxidation state prediction☆15Apr 18, 2025Updated 11 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆24Feb 4, 2026Updated last month
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last month
- This repository contains the official PyTorch implementation of MatRIS.☆28Nov 7, 2025Updated 4 months ago
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆28May 8, 2025Updated 10 months ago
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 6 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆26Mar 6, 2026Updated 2 weeks ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- PSA simulation code☆21Jan 27, 2023Updated 3 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆41Mar 3, 2026Updated 2 weeks ago
- A system for rapid identification and analysis of metal-organic frameworks☆69Dec 7, 2025Updated 3 months ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Feb 21, 2025Updated last year
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- ☆32Jul 25, 2025Updated 7 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Mar 27, 2025Updated 11 months ago
- Predict materials properties using only the composition information!☆17Jun 4, 2025Updated 9 months ago
- machine learning interatomic potentials aiida plugin☆20Updated this week
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆33Sep 4, 2024Updated last year
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆15Jul 20, 2024Updated last year
- materials science related animations☆13Jan 9, 2025Updated last year
- ☆25Jan 22, 2025Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Jan 28, 2026Updated last month
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year