Angel-Jia / dp-tutorial
☆16Updated 2 years ago
Alternatives and similar repositories for dp-tutorial:
Users that are interested in dp-tutorial are comparing it to the libraries listed below
- cp2k postprocessing tools☆65Updated last week
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆52Updated 5 years ago
- Gromacs to Lammps simulation converter☆72Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆31Updated last month
- ☆41Updated 10 months ago
- ASE interface for fully constant potential with VASP☆30Updated 4 months ago
- ☆65Updated last year
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆37Updated last week
- Tutorials on CP2K calculations☆48Updated 3 years ago
- A tool to create pixel-accurate energy diagrams as ChemDraw object☆58Updated 2 weeks ago
- ☆51Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 6 months ago
- ☆106Updated 2 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆38Updated 2 months ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆47Updated this week
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆36Updated last year
- XMU Chenglab Wiki☆79Updated 2 months ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆19Updated 5 months ago
- ☆36Updated 5 years ago
- Python tools to handle CP2K output files☆37Updated last week
- Python Cp2k interface☆92Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆26Updated 2 months ago
- Examples demonstrating how to reproduce the results in the paper.☆51Updated 3 months ago
- ☆56Updated 2 months ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆79Updated this week
- Force field for ionic liquids☆61Updated 6 months ago
- Reliable explanation and ways to solve the error messages for the Gaussian quantum chemistry program. This is a per request English trans…☆72Updated last year
- A... M... L...☆47Updated 3 years ago
- ☆34Updated 4 months ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆51Updated last week