Sucerquia / ASE-PLUMED_tutorialLinks
☆15Updated last year
Alternatives and similar repositories for ASE-PLUMED_tutorial
Users that are interested in ASE-PLUMED_tutorial are comparing it to the libraries listed below
Sorting:
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated 8 months ago
- A... M... L...☆53Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Python tools to handle CP2K output files☆45Updated this week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆44Updated last month
- ☆72Updated 2 years ago
- ☆31Updated 2 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 9 months ago
- Force field for ionic liquids☆70Updated 6 months ago
- ☆45Updated 5 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- ☆45Updated 7 years ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆39Updated 2 weeks ago
- ☆71Updated 7 months ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆35Updated last week
- Python package to analyse the structural dynamics of perovskites☆47Updated 3 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- ☆60Updated last year
- A Python (version 2.7) script for calculating the IR spectrum based on the Fast Fourier Transform (FFT) of the Auto-Correlation Function …☆19Updated 2 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆23Updated last year
- Tutorials on CP2K calculations☆60Updated 3 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Updated 2 years ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆72Updated 2 weeks ago
- ☆30Updated 3 years ago