CSIprinceton / workshop-july-2023Links
Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
☆21Updated 2 years ago
Alternatives and similar repositories for workshop-july-2023
Users that are interested in workshop-july-2023 are comparing it to the libraries listed below
Sorting:
- ☆69Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 months ago
- A Python library and command line interface for automated free energy calculations☆82Updated last month
- The Temperature Dependent Effective Potentials (TDEP) code☆87Updated this week
- Dealing with slabs for first principles calculations of surfaces☆64Updated 2 years ago
- ☆18Updated 4 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Python package to analyse the structural dynamics of perovskites☆44Updated last month
- Generating Deep Potential with Python☆69Updated last week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated 2 months ago
- ☆90Updated 2 weeks ago
- Statistical Mechanics on Lattices☆86Updated last week
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆103Updated 2 weeks ago
- A for finding optimized SQS structures tool written in C++☆50Updated this week
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- ☆93Updated 10 months ago
- Band structure unfolding made easy!☆55Updated 2 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆123Updated this week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆39Updated 3 months ago
- A... M... L...☆50Updated 3 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- high dimensional neural network potential☆22Updated 2 years ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆32Updated 5 months ago
- Active Learning for Machine Learning Potentials☆58Updated last month