Sucerquia / ASE-PLUMED_tutorialLinks
☆17Updated 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:
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Updated 3 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆32Updated this week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆40Updated last month
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆44Updated 2 weeks ago
- ☆73Updated 2 years ago
- A... M... L...☆52Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- 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
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 4 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated last week
- An interactive viewer☆14Updated 5 years ago
- ☆51Updated this week
- 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
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated last week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- ☆46Updated 5 years ago
- ☆18Updated 4 months ago
- ☆36Updated 6 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆46Updated 2 years ago
- ☆62Updated last year
- ☆14Updated 2 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Updated 3 months ago
- ☆75Updated 9 months ago
- A tool for finding optimized SQS structures tool written in C++☆61Updated last month
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 weeks ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- ☆45Updated 7 years ago