mlcclab / PyRAI2MD-hiamLinks
Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics
☆21Updated 2 months ago
Alternatives and similar repositories for PyRAI2MD-hiam
Users that are interested in PyRAI2MD-hiam are comparing it to the libraries listed below
Sorting:
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆32Updated 3 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆29Updated this week
- LASP python library including scripts and auto-NNtrain workflow☆19Updated last year
- ☆19Updated 3 years ago
- A TCL code for the calculation of mass/number density of a system.☆19Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 9 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 4 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- ASE interface for fully constant potential with VASP☆34Updated 8 months ago
- ☆36Updated 5 years ago
- ☆15Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- ☆14Updated 5 years ago
- ☆26Updated 2 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated 3 weeks ago
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆12Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Tool for finding atomic environments in crystal structures☆21Updated last month
- ☆30Updated 2 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆38Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated 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
- ☆29Updated last year
- Deep Potential Evolution Accelerator☆17Updated last week
- Tutorials showcasing various capabilities of Libra☆23Updated 3 weeks ago
- ☆24Updated last month