Pymatgen Core
☆25Aug 21, 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 10 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 3 months ago
- Alchemical machine learning interatomic potentials☆37Nov 8, 2024Updated last year
- Library for Crystal Symmetry in Rust☆77Updated this week
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆30Updated this week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆27Jul 16, 2026Updated last month
- A pymatgen addon for parsing Quantum ESPRESSO files☆34Nov 30, 2024Updated last year
- ☆17Apr 22, 2025Updated last year
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Aug 10, 2026Updated last week
- ML Performance and Extrapolation Guide (reference deployment https://ml-peg.stfc.ac.uk)☆56Updated this week
- Generate symmetrized force constants☆29Updated this week
- Phonons from ML force fields☆24Mar 22, 2026Updated 5 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 4 months ago
- ☆58Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆223Updated this week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 6 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 8 months ago
- ☆20Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 10 months ago
- Stable AutoCorrelation Integral Estimator☆17Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jul 2, 2026Updated last month
- atomate2 is a library of computational materials science workflows☆340Updated this week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆78Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆28Aug 20, 2025Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- ☆43Aug 14, 2026Updated last week
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆17Feb 15, 2026Updated 6 months ago
- materials science related animations☆13Jan 9, 2025Updated last year
- A python library for calculating materials properties from the PES☆150Aug 11, 2026Updated last week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Aug 14, 2026Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆106Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆81Aug 3, 2026Updated 3 weeks ago
- 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.
- A cellular automaton for simulation solid state reactions☆18Jul 13, 2026Updated last month
- HIP: Hessians with Interatomic Potentials☆41Updated this week
- 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
- Tensor Atomic/Edge Cluster Expansion☆61Updated this week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆71Apr 26, 2026Updated 3 months ago
- Code for automated fitting of machine learned interatomic potentials.☆158Updated this week
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆41Updated this week