A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
☆43Jun 15, 2026Updated this week
Alternatives and similar repositories for mddatasetbuilder
Users that are interested in mddatasetbuilder are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- an automatic reaction network generator for reactive molecular dynamics simulation☆99Jun 8, 2026Updated last week
- NN PES for reactions.☆11May 27, 2022Updated 4 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 7 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆34May 14, 2019Updated 7 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆38May 8, 2023Updated 3 years 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.
- Electron-passing neural networks for charge partitioning in quantum chemistry☆10Dec 21, 2022Updated 3 years ago
- Convert PDB files to LAMMPS data and force field files.☆20Oct 9, 2017Updated 8 years ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆389Updated this week
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- A Python package for manipulating atomistic data of software in computational science☆250Updated this week
- Atomic interaction potentials based on artificial neural networks☆128Apr 16, 2026Updated 2 months ago
- ☆55Jul 13, 2022Updated 3 years ago
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆27Sep 13, 2021Updated 4 years ago
- Examples of using the Atomic Simulation Environment☆39Feb 15, 2016Updated 10 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Interatomic potential creating using DFT training data.☆28Oct 20, 2019Updated 6 years ago
- Pizza.py is a loosely integrated collection of tools written in Python, many of which provide pre- and post-processing capability for th…☆73Jul 16, 2021Updated 4 years ago
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆12May 7, 2025Updated last year
- 2nd generation of the Deep Potential GENerator☆40Jun 8, 2026Updated last week
- Repository of the data for PLUMED Masterclass 22.3☆14Jul 10, 2024Updated last year
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 5 years ago
- Tutorials for DeepModeling projects.☆17Mar 11, 2026Updated 3 months ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Apr 27, 2019Updated 7 years ago
- Examples demonstrating how to reproduce the results in the paper.☆72Nov 6, 2024Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆167May 24, 2023Updated 3 years ago
- Scanning probe microscopy simulation tools based on CP2K☆15Jun 1, 2026Updated 2 weeks ago
- Molecular simulation toolkit☆20Jun 6, 2026Updated last week
- ☆23Oct 9, 2025Updated 8 months ago
- ☆11Dec 20, 2023Updated 2 years ago
- eXtended Equivairant Graph Neural Network☆17Jul 23, 2025Updated 10 months ago
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,962Updated this week
- The course materials for "Machine Learning in Chemistry 101"☆88Oct 19, 2020Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆24Oct 9, 2019Updated 6 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆43Nov 7, 2023Updated 2 years ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆397May 12, 2026Updated last month
- i-PI: a universal force engine☆306Updated this week
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆114Feb 22, 2022Updated 4 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- n2p2 - A Neural Network Potential Package☆244Mar 17, 2025Updated last year