Yi-FanLi / DP-PIMD
A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.
☆9Updated 2 years ago
Alternatives and similar repositories for DP-PIMD:
Users that are interested in DP-PIMD are comparing it to the libraries listed below
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆34Updated last week
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- LASP python library including scripts and auto-NNtrain workflow☆19Updated last year
- python workflow toolkit☆37Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆36Updated 2 weeks ago
- DeePMD-kit plugin for various graph neural network models☆32Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆35Updated 2 weeks ago
- ☆24Updated 11 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- ☆19Updated 3 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆19Updated last week
- ☆21Updated last year
- Tight Binding Machine Learning Toolkit☆37Updated 2 weeks ago
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆24Updated this week
- Public releases of the NeuralIL differentiable neural-network force field☆13Updated 6 months ago
- A package for density functional approximation using machine learning.☆25Updated 4 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆37Updated 4 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆36Updated this week
- Tool for finding atomic environments in crystal structures☆21Updated 8 months ago
- Compute neighbor lists for atomistic systems☆49Updated 3 weeks ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated last month
- Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)☆9Updated last month
- Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling☆28Updated last month
- PyTorch Autodiff DFT-D3 Implementation.☆18Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 6 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 6 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆34Updated this week
- ☆10Updated this week
- Gromacs Topology Files for common Ionic Liquids☆19Updated 4 months ago