Fitting interatomic potential for molecular dynamics
☆13Sep 3, 2021Updated 4 years ago
Alternatives and similar repositories for ParamGULP
Users that are interested in ParamGULP are comparing it to the libraries listed below
Sorting:
- ML potentials via transfer learning☆25Feb 11, 2026Updated 3 weeks ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Jun 6, 2024Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Oct 21, 2025Updated 4 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆47Jan 21, 2026Updated last month
- Grid Generation☆11Mar 7, 2024Updated last year
- Package to run atomic / molecular Monte Carlo simulations☆21Feb 26, 2026Updated last week
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 3 months ago
- i-Melt is a machine learning model of the properties of aluminosilicate melts and glasses☆39Jul 3, 2025Updated 8 months ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆64Updated this week
- Chemical intuition for surface science in a package.☆54Feb 25, 2026Updated last week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆41Updated this week
- Surface segregation using Deep Reinforcement Learning☆13Aug 30, 2021Updated 4 years ago
- COSMOSS is a Coupled OScillator MOdel Spectrum Simulator☆10Jun 20, 2021Updated 4 years ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Generator of polynomial machine learning potentials☆19Feb 26, 2026Updated last week
- Pragmatic scripts to plot and process VASP output, mostly for MD.☆12Oct 15, 2020Updated 5 years ago
- CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit☆22Feb 26, 2026Updated last week
- 基于python的PLUMED的可视化界面开发☆12Jan 8, 2025Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Feb 25, 2026Updated last week
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".☆16Nov 7, 2024Updated last year
- Python library to determine the point group of molecular geometries☆11May 22, 2025Updated 9 months ago
- Simulation scripts used to create 3D MOSFET example used in: J. E. Sanchez and Q. Chen, "Element Edge Based Discretization for TCAD Devic…☆15Nov 17, 2023Updated 2 years ago
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆29Updated this week
- OMNI-P2x: A universal neural network potential for excited states☆12Feb 26, 2026Updated last week
- ☆11Aug 13, 2025Updated 6 months ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated last month
- A LaTeX3 meta-class for typesetting lecture notes, problem sets, and other academic documents.☆13Aug 18, 2023Updated 2 years ago
- This repo contains notes for (some) courses made during core years at IISERM. CAUTION: Contain some cool stuff too.☆10Nov 27, 2023Updated 2 years ago
- Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)☆12Mar 11, 2025Updated 11 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Oct 15, 2025Updated 4 months ago
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- Python interface for the zeo++ package☆17Aug 15, 2025Updated 6 months ago
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆11Jul 26, 2021Updated 4 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated last year
- ☆12Feb 8, 2023Updated 3 years ago
- automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS☆18Oct 14, 2025Updated 4 months ago
- Repository for the tmQMg dataset files and analysis scripts.☆14Nov 6, 2025Updated 4 months ago
- A parser and editor for SHELXL files.☆14Nov 7, 2025Updated 3 months ago