MDIL-SNU / SIMPLE-NNLinks
SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
☆47Updated 3 years ago
Alternatives and similar repositories for SIMPLE-NN
Users that are interested in SIMPLE-NN are comparing it to the libraries listed below
Sorting:
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 months ago
- ☆67Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated this week
- A... M... L...☆49Updated 3 years ago
- ☆41Updated 6 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆52Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆58Updated last week
- This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…☆13Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆29Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆32Updated 3 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 7 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆29Updated last week
- Visualize vibrational modes from VASP calculations☆41Updated 5 months ago
- ☆29Updated 5 months ago
- Active Learning for Machine Learning Potentials☆55Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- ☆44Updated 8 months ago
- Defect analysis modules for pymatgen☆49Updated 2 weeks ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 5 months ago
- ☆49Updated 2 months ago
- Metadynamics code on the G-space.☆14Updated 3 years ago
- ☆77Updated this week