tongzhugroup / mddatasetbuilder
A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
☆38Updated this week
Alternatives and similar repositories for mddatasetbuilder:
Users that are interested in mddatasetbuilder are comparing it to the libraries listed below
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆22Updated last week
- updated constant potential plugin for LAMMPS☆38Updated 2 years ago
- ☆66Updated last year
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Updated 5 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆46Updated 3 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆26Updated 3 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Examples demonstrating how to reproduce the results in the paper.☆53Updated 3 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆31Updated last month
- ☆41Updated 6 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆25Updated 3 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆45Updated last month
- ASE interface for fully constant potential with VASP☆31Updated 4 months ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- ☆42Updated 4 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆82Updated this week
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- ☆51Updated 3 years ago
- LAMMPS plugin for AiiDA☆25Updated this week
- ☆43Updated 11 months ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- ☆35Updated 2 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Interatomic potential creating using DFT training data.☆28Updated 5 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated last week
- [UNMAINTAINED] Lammps data file creation☆25Updated 6 years ago