chuanqixu / SISSOkitLinks
Modules for cross validation, evaluation and plot of SISSO
☆16Updated 5 years ago
Alternatives and similar repositories for SISSOkit
Users that are interested in SISSOkit are comparing it to the libraries listed below
Sorting:
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- A grain boundary generation code☆76Updated 2 years ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆23Updated 3 months ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- ☆66Updated 5 months ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆74Updated last year
- ☆44Updated 7 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆47Updated 4 months ago
- Examples demonstrating how to reproduce the results in the paper.☆59Updated 11 months ago
- ☆57Updated 3 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆48Updated 6 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- The Materials Project Workshop Curriculum☆116Updated 2 years ago
- ☆52Updated last year
- ASE interface for fully constant potential with VASP☆36Updated 11 months ago
- Machine Learning Interatomic Potential Predictions☆93Updated last year
- Constant potential method in LAMMPS☆52Updated 2 years ago
- ☆111Updated 2 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated this week
- Defect structure-searching employing chemically-guided bond distortions☆106Updated last month
- Tutorials on CP2K calculations☆56Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- 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…☆56Updated 6 years ago
- Python scripts for dealing with molecular dynamics script for LAMMPS☆17Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- ☆71Updated 4 years ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆127Updated last month
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Microkinetic models for electrochemical CO stripping and hydrogen oxidation☆14Updated 4 years ago