Pymatgen Core
☆30Nov 11, 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:
- A Python module implemented in Rust for Phonopy☆11Nov 5, 2026Updated last week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated last year
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 6 months ago
- Library for Crystal Symmetry in Rust☆84Updated this week
- Crystal structure inpainting☆14Aug 10, 2026Updated 3 months ago
- 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.
- LES extension package for NequIP☆21Aug 14, 2026Updated 2 months ago
- ☆12Sep 21, 2026Updated last month
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated 2 years ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆34Nov 30, 2024Updated last year
- Attention-based Crystal to Sequence Learning for Density of States Prediction☆14Oct 3, 2023Updated 3 years ago
- ☆17Apr 22, 2025Updated last year
- ☆18Mar 24, 2025Updated last year
- ☆28Oct 26, 2026Updated 2 weeks ago
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 10 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Generate symmetrized force constants☆31Updated this week
- Phonons from ML force fields☆24Mar 22, 2026Updated 7 months ago
- Machine learning potentials for modeling alloys across compositions☆14Oct 12, 2026Updated last month
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆43Updated this week
- Custom trained GRACE-OFFF models☆12Nov 4, 2026Updated last week
- ☆43Nov 4, 2026Updated last week
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆81Apr 5, 2026Updated 7 months ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆252Updated this week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆43Oct 30, 2026Updated last week
- Grain-boundary generator with Atomman☆13Sep 24, 2022Updated 4 years ago
- atomate2 is a library of computational materials science workflows☆360Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆49Oct 17, 2025Updated last year
- Cartesian Atomic Moment Potentials -- CAMP☆11Jun 18, 2025Updated last year
- ☆65Oct 29, 2026Updated 2 weeks ago
- ☆28Aug 20, 2025Updated last year
- OpenMM plugin for running JAX force fields through JaxForce☆16Aug 10, 2026Updated 3 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 4 months ago
- electrostatic model sandbox based on the MACE MLIP architecture☆40Oct 24, 2026Updated 2 weeks ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆32Sep 28, 2020Updated 6 years ago
- Compute neighbor lists for atomistic systems☆89Updated this week
- A Scheil-Gulliver simulation tool using pycalphad.☆35Oct 26, 2026Updated 2 weeks ago
- Datasets to be used by ESPEI. CC-BY-4.0☆16Oct 9, 2021Updated 5 years ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆110Updated this week
Are these results useful?