CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions
☆60Sep 8, 2026Updated 2 weeks ago
Alternatives and similar repositories for CatBench
Users that are interested in CatBench are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Claude Code skills, subagents, and slash commands for scientific research (paper writing, figures, document automation, Korean research p…☆32Jul 3, 2026Updated 2 months ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆32Feb 14, 2025Updated last year
- Chemical intuition for surface science in a package.☆63May 8, 2026Updated 4 months ago
- ☆18Feb 26, 2026Updated 6 months ago
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 7 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆47Dec 17, 2025Updated 9 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 2 months ago
- Tensor Atomic/Edge Cluster Expansion☆67Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆252Sep 15, 2026Updated last week
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 11 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆67Apr 1, 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 5 months ago
- Universal machine-learning models for advanced atomistic simulations☆235Sep 10, 2026Updated last week
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆107Jan 28, 2026Updated 7 months ago
- A python library for calculating materials properties from the PES☆152Sep 9, 2026Updated last week
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆108Aug 25, 2026Updated 3 weeks ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 4 months ago
- Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evalu…☆89Sep 10, 2026Updated last week
- ML Performance and Extrapolation Guide (reference deployment https://ml-peg.stfc.ac.uk)☆62Updated this week
- Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)☆30Sep 1, 2026Updated 3 weeks ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆27Nov 12, 2024Updated last year
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆42Mar 9, 2026Updated 6 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆273Jul 22, 2026Updated 2 months ago
- ☆61Sep 16, 2026Updated last week
- Tools for machine learnt interatomic potentials☆51Updated this week
- Pymatgen Core☆29Updated this week
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated 2 months ago
- Benchmarking and validation of Machine Learning Interatomic Potentials (MLIP)☆17Sep 15, 2026Updated last week
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆167Updated this week
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆233Updated this week
- Automation software for calculating anharmonic phonon properties☆29Aug 19, 2026Updated last month
- 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.
- Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and t…☆20Mar 23, 2026Updated 5 months ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆34May 4, 2026Updated 4 months ago
- ORB forcefield models from Orbital Materials☆616Sep 8, 2026Updated 2 weeks ago
- dataset augmentation for atomistic machine learning☆27Nov 21, 2025Updated 10 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆84Jun 29, 2026Updated 2 months ago
- atomate2 is a library of computational materials science workflows☆348Updated this week
- Training Neural Network potentials through customizable routines in JAX.☆73Updated this week