CSIprinceton / workshop-july-2023Links
Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
☆19Updated last year
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:
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 4 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆38Updated 3 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆58Updated 2 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated last week
- LASP python library including scripts and auto-NNtrain workflow☆19Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆29Updated last year
- ☆67Updated 2 years ago
- ☆29Updated 5 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆18Updated 9 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆29Updated 2 weeks ago
- ☆10Updated last week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated 2 weeks ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆47Updated 2 weeks ago
- ☆17Updated 4 years ago
- high dimensional neural network potential☆23Updated 2 years ago
- ☆44Updated 8 months ago
- Tool for finding atomic environments in crystal structures☆21Updated last month
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆32Updated 3 months ago
- Code for automated fitting of machine learned interatomic potentials.☆78Updated last week
- Band structure unfolding made easy!☆53Updated last week
- ☆86Updated 7 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Active Learning for Machine Learning Potentials☆55Updated last year