CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions
☆59Jul 29, 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…☆30Jul 3, 2026Updated last month
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆31Feb 14, 2025Updated last year
- Chemical intuition for surface science in a package.☆63May 8, 2026Updated 3 months ago
- ☆18Feb 26, 2026Updated 5 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 5 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.
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jul 2, 2026Updated last month
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆44Dec 17, 2025Updated 7 months ago
- Tensor Atomic/Edge Cluster Expansion☆56Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆246Updated this week
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆65Apr 1, 2026Updated 4 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆75Apr 5, 2026Updated 4 months ago
- Universal machine-learning models for advanced atomistic simulations☆228Jul 28, 2026Updated 2 weeks ago
- 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.
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆106Jan 28, 2026Updated 6 months ago
- A python library for calculating materials properties from the PES☆149Updated this week
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆107Mar 11, 2026Updated 5 months ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 2 months ago
- Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evalu…☆88Jul 7, 2026Updated last month
- ML Performance and Extrapolation Guide (reference deployment https://ml-peg.stfc.ac.uk)☆55Updated this week
- Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)☆30Aug 5, 2026Updated last week
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆26Nov 12, 2024Updated last year
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆42Mar 9, 2026Updated 5 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆267Jul 22, 2026Updated 3 weeks ago
- ☆58Updated this week
- Tools for machine learnt interatomic potentials☆50Updated this week
- Pymatgen Core☆24Updated this week
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated 3 weeks ago
- Benchmarking and validation of Machine Learning Interatomic Potentials (MLIP)☆15Updated this week
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆163Updated this week
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆221Updated this week
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated last month
- 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.
- Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and t…☆19Mar 23, 2026Updated 4 months ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆34May 4, 2026Updated 3 months ago
- ORB forcefield models from Orbital Materials☆612Updated this week
- dataset augmentation for atomistic machine learning☆26Nov 21, 2025Updated 8 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆82Jun 29, 2026Updated last month
- atomate2 is a library of computational materials science workflows☆337Updated this week
- Training Neural Network potentials through customizable routines in JAX.☆72Jun 30, 2026Updated last month