chuanqixu / SISSOkit
Modules for cross validation, evaluation and plot of SISSO
☆15Updated 5 years ago
Alternatives and similar repositories for SISSOkit:
Users that are interested in SISSOkit are comparing it to the libraries listed below
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆20Updated 2 weeks ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 5 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆47Updated 6 years ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 7 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- Examples demonstrating how to reproduce the results in the paper.☆56Updated 6 months ago
- LAMMPS interface for phonon calculations using phonopy☆86Updated 8 months ago
- ☆37Updated 2 months ago
- ☆50Updated 2 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆58Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆28Updated 3 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- ☆41Updated 6 years 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…☆54Updated 5 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- ☆25Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Microkinetic models for electrochemical CO stripping and hydrogen oxidation☆13Updated 4 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆39Updated this week
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- Visualize vibrational modes from VASP calculations☆41Updated 3 months ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆28Updated 3 years ago
- ☆11Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.☆37Updated 7 months ago
- A Python library and command line interface for automated free energy calculations☆76Updated 2 weeks ago
- ☆39Updated 7 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 4 months ago