mertyigit / INDEEDopt
An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.
☆27Updated last year
Related projects ⓘ
Alternatives and complementary repositories for INDEEDopt
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆12Updated 5 years ago
- ☆36Updated 5 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆18Updated 7 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…☆51Updated 5 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆35Updated last week
- ☆62Updated last year
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆29Updated this week
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- ☆39Updated 6 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆12Updated 3 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 10 months ago
- Examples demonstrating how to reproduce the results in the paper.☆49Updated 2 weeks ago
- ☆32Updated 7 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated last year
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆26Updated 3 years ago
- This GitHub repository contains additional information supporting published manuscripts☆16Updated 2 months ago
- quick analysis of vasp calculation☆35Updated 5 months ago
- Tutorials on CP2K calculations☆43Updated 2 years ago
- cif2cell compatible with Python 3+☆11Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆17Updated 5 years ago
- Tutorials on atomic simulations related to my research☆27Updated 2 years ago
- Site-Occupation Disorder☆37Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆47Updated 6 years ago
- ☆32Updated 3 weeks ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆46Updated 3 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- potfit force-matching code☆34Updated 9 months ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆27Updated 5 years ago
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆27Updated 8 years ago