lalaheihaihei / catalyticLAM
Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
☆29Updated last month
Alternatives and similar repositories for catalyticLAM:
Users that are interested in catalyticLAM are comparing it to the libraries listed below
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆25Updated last month
- A flexible workflow for on-the-fly learning of interatomic potential models.☆24Updated 8 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆21Updated 7 months ago
- ASE interface for fully constant potential with VASP☆29Updated 3 months ago
- ☆63Updated last year
- ☆50Updated 3 years ago
- ☆34Updated 3 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆34Updated last year
- A... M... L...☆47Updated 2 years ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the …☆23Updated this week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆42Updated 7 months ago
- ☆56Updated this week
- ☆39Updated 9 months ago
- updated constant potential plugin for LAMMPS☆37Updated last year
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆33Updated last year
- ☆40Updated 6 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆46Updated 2 years ago
- Python library for the construction of porous materials using topology and building blocks.☆59Updated 3 weeks ago
- ☆25Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆56Updated 5 months ago
- LASP python library including scripts and auto-NNtrain workflow☆18Updated last year
- Metadynamics code on the G-space.☆14Updated 2 years ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆47Updated last week
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆20Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆21Updated last year
- ☆56Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆61Updated last week
- ☆23Updated 9 months ago
- Dealing with slabs for first principles calculations of surfaces☆59Updated last year