CSIprinceton / workshop-july-2023
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
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆22Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆24Updated last year
- ☆16Updated 3 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆31Updated last year
- high dimensional neural network potential☆21Updated 2 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 5 months ago
- ☆66Updated last year
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆26Updated 10 months ago
- Band structure unfolding made easy!☆45Updated this week
- ☆10Updated 9 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆84Updated this week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆31Updated last month
- Tutorials showcasing various capabilities of Libra☆22Updated this week
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated 3 weeks ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 3 years ago
- ☆36Updated 5 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆21Updated 8 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆26Updated 3 months ago
- A... M... L...☆47Updated 3 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆24Updated 5 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆45Updated last month
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆25Updated 3 months ago
- Manager for first-principles calculations☆17Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆70Updated this week