deepmodeling / tutorialsLinks
Tutorials for DeepModeling projects.
☆15Updated 8 months ago
Alternatives and similar repositories for tutorials
Users that are interested in tutorials are comparing it to the libraries listed below
Sorting:
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- ☆45Updated 5 years ago
- This program calculates the main correlation functions of a material: Radial Distribution Function (J(r)), Pair Distribution Function (g(…☆19Updated last week
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Updated 5 months ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆40Updated 4 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated 8 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 2 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆44Updated last month
- ☆17Updated 4 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- ☆19Updated 4 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last month
- Some ongoing projects in Zhu's group☆28Updated last year
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- DFT dataset and machine learning models for high entropy alloys☆20Updated last year
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆13Updated 4 years ago
- ☆72Updated 2 years ago
- 2nd generation of the Deep Potential GENerator☆40Updated this week
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated 3 weeks ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated last week
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆19Updated last year
- ☆30Updated 2 years ago