materialsvirtuallab / snapLinks
Repository for spectral neighbor analysis potential (SNAP) model development.
☆36Updated 4 years ago
Alternatives and similar repositories for snap
Users that are interested in snap are comparing it to the libraries listed below
Sorting:
- Site-Occupation Disorder☆41Updated 2 months ago
- quick analysis of vasp calculation☆36Updated last year
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 9 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 months ago
- ☆41Updated 6 years ago
- Visualize vibrational modes from VASP calculations☆41Updated 5 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆32Updated last year
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- Materials Interface: methods in computational materials science☆25Updated 8 years ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated 9 months ago
- potfit force-matching code☆38Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆29Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 5 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- A grain boundary generation code☆68Updated last year
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆53Updated this week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Massively parallel vibrational mode calculator.☆23Updated 10 months ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆55Updated 5 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆47Updated last week
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆33Updated 9 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆43Updated last year
- Occupation matrix control modification VASP☆49Updated 5 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- A module for ASE for elastic constants calculation.☆45Updated 4 months ago
- ☆36Updated 5 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- Band structure unfolding made easy!☆53Updated 2 weeks ago