Sucerquia / ASE-PLUMED_tutorialLinks
☆15Updated 11 months ago
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
- ☆69Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- A... M... L...☆51Updated 3 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- ☆31Updated last month
- ☆70Updated 6 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆27Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 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
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆41Updated 3 weeks ago
- 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
- ☆48Updated 2 weeks ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆12Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated last week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆70Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- zeo++ fork of the LSMO☆20Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- ☆44Updated 7 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last week
- ☆19Updated 4 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆26Updated 3 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆36Updated this week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆29Updated 8 months ago
- LAMMPS plugin for AiiDA☆26Updated last week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated last month