JinukMoon / CatBenchLinks
CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions
☆47Updated last month
Alternatives and similar repositories for CatBench
Users that are interested in CatBench are comparing it to the libraries listed below
Sorting:
- GRACE models and gracemaker (as implemented in TensorPotential package)☆81Updated last month
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆92Updated 4 months ago
- ☆117Updated 3 weeks ago
- Active Learning for Machine Learning Potentials☆63Updated 2 months ago
- ☆73Updated 2 years ago
- A python library for calculating materials properties from the PES☆130Updated this week
- ☆17Updated 3 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- A foundational potential energy dataset for materials☆49Updated 3 weeks ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆57Updated 2 months ago
- ☆101Updated last year
- Python package to analyse the structural dynamics of perovskites☆48Updated 2 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆134Updated 2 weeks ago
- ☆41Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆43Updated last week
- OVITO Python modifier to compute the Warren-Cowley parameters.☆40Updated 9 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆71Updated last month
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 6 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆88Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated 3 weeks ago
- Phonons from ML force fields☆23Updated 6 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Updated 3 months ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Updated last year
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆128Updated this week
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆21Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆50Updated 3 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated last month