mertyigit / INDEEDoptLinks
An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.
☆29Updated 2 years ago
Alternatives and similar repositories for INDEEDopt
Users that are interested in INDEEDopt are comparing it to the libraries listed below
Sorting:
- 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…☆57Updated 6 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆48Updated 5 months ago
- ☆70Updated 6 months ago
- ☆36Updated 6 years ago
- Tutorials related to GPUMD☆63Updated last month
- Python tools to handle CP2K output files☆43Updated this week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆34Updated this week
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated this week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- cp2k postprocessing tools☆72Updated 5 months ago
- ASE interface for fully constant potential with VASP☆40Updated last year
- ☆44Updated 7 years ago
- Tutorials on CP2K calculations☆58Updated 3 years ago
- Constant potential method in LAMMPS☆52Updated 2 years ago
- ☆56Updated last year
- ☆69Updated 2 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- potfit force-matching code☆42Updated last year
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆29Updated 8 months ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆55Updated last week
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆27Updated 2 years ago
- [UNMAINTAINED] Lammps data file creation☆28Updated 7 years ago
- ☆31Updated last month
- A python class for parsing VASP XDATCAR from molecular dynamics☆26Updated last year