JinukMoon / CatBench
CatBench - Benchmark Framework for Machine Learning Interatomic Potentials in Adsorption Energy Predictions
☆13Updated 3 weeks ago
Alternatives and similar repositories for CatBench:
Users that are interested in CatBench are comparing it to the libraries listed below
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated 11 months ago
- Deep Potential Evolution Accelerator☆16Updated 3 weeks ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆32Updated 2 months ago
- ☆11Updated 5 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 10 months ago
- LASP python library including scripts and auto-NNtrain workflow☆19Updated last year
- ☆10Updated 7 months ago
- A foundational potential energy dataset for materials☆30Updated 3 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆24Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated last month
- ☆41Updated 6 years ago
- ☆50Updated 2 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 2 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆27Updated last month
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated 2 weeks ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆21Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- ASE interface for fully constant potential with VASP☆31Updated 6 months ago
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆25Updated 6 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Wyckoff Inorganic Crystal Generator Framework☆21Updated last month
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆12Updated last week
- ☆47Updated last year
- ☆37Updated 6 months ago
- ☆16Updated 3 weeks ago
- Active Learning for Machine Learning Potentials☆54Updated 11 months ago
- ☆66Updated last year
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆26Updated 7 months ago
- Code for automated fitting of machine learned interatomic potentials.☆76Updated this week
- a workflow to do constant potential thermodynamic integration in VASP☆10Updated 3 months ago