mertyigit / INDEEDoptLinks
An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.
☆29Updated last year
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…☆55Updated 6 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆44Updated 2 months ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆33Updated this week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Constant potential method in LAMMPS☆51Updated 2 years ago
- ☆60Updated 4 months ago
- ☆36Updated 5 years ago
- Tutorials on CP2K calculations☆54Updated 3 years ago
- potfit force-matching code☆40Updated last year
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated last week
- ☆67Updated 2 years ago
- Python tools to handle CP2K output files☆40Updated last week
- cp2k postprocessing tools☆68Updated 2 months ago
- [UNMAINTAINED] Lammps data file creation☆27Updated 7 years ago
- ☆42Updated 7 years ago
- A... M... L...☆50Updated 3 years ago
- A python interface of NEP☆59Updated 8 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆35Updated 5 months ago
- ☆48Updated 10 months ago
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 9 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated 2 months ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆53Updated last week
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆91Updated this week
- Python Cp2k interface☆96Updated 3 years ago
- Tutorials related to GPUMD☆43Updated 4 months ago
- ASE interface for fully constant potential with VASP☆35Updated 10 months ago
- ☆30Updated 2 years ago