Pymatgen Core
☆21Jul 14, 2026Updated this week
Alternatives and similar repositories for pymatgen-core
Users that are interested in pymatgen-core are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 8 months ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Jul 1, 2026Updated last week
- Library for Crystal Symmetry in Rust☆76Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jul 2, 2026Updated last week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 6 months ago
- Phonons from ML force fields☆25Mar 22, 2026Updated 3 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 4 months ago
- ☆26Aug 20, 2025Updated 10 months ago
- EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers☆108Apr 17, 2026Updated 2 months ago
- ☆42Updated this week
- dataset augmentation for atomistic machine learning☆25Nov 21, 2025Updated 7 months ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 2 months ago
- materials science related animations☆13Jan 9, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Compute neighbor lists for atomistic systems☆82Updated this week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆56Jun 25, 2026Updated 2 weeks ago
- Tight Binding Machine Learning Toolkit☆47Dec 2, 2025Updated 7 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- A python library for calculating materials properties from the PES☆148Updated this week
- A pymatgen addon for parsing Quantum ESPRESSO files☆33Nov 30, 2024Updated last year
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- Collective atomic modulation analysis with irreducible space-group representation☆18Jul 7, 2026Updated last week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆96Updated this week
- VASP Integrated Supporting Environment☆29May 14, 2026Updated 2 months ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆14Feb 23, 2026Updated 4 months ago
- ☆31Dec 27, 2024Updated last year
- Benchmark of crystal structure prediction algorithms☆15Jun 9, 2025Updated last year
- ☆55Jun 16, 2026Updated 3 weeks ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆103Updated this week
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆31Sep 28, 2020Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Computing representations for atomistic machine learning☆82Jun 25, 2026Updated 2 weeks ago
- ☆12Jun 24, 2026Updated 2 weeks ago
- ☆20May 7, 2024Updated 2 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 6 months ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- ☆111Jun 5, 2026Updated last month
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated last year