An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.
☆31Oct 18, 2023Updated 3 years ago
Alternatives and similar repositories for INDEEDopt
Users that are interested in INDEEDopt are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆38Oct 8, 2026Updated 3 weeks ago
- python wrappers for generating training files for the ReaxFF code☆24Apr 10, 2014Updated 12 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆20May 29, 2017Updated 9 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 6 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆88Sep 23, 2024Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- An interactive viewer☆14Jun 17, 2020Updated 6 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆53May 7, 2026Updated 5 months ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆16Sep 18, 2023Updated 3 years ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Apr 27, 2019Updated 7 years ago
- ☆49Oct 23, 2025Updated last year
- Electron Transport (ELECTRA), open source code from the "GENESIS" project☆13Dec 3, 2025Updated 11 months ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17May 31, 2022Updated 4 years ago
- This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementatio…☆18Apr 16, 2026Updated 6 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆34May 14, 2019Updated 7 years ago
- a python package for simulation☆27Dec 9, 2024Updated last year
- Gaussian Approximation Potential Training☆18Jan 22, 2022Updated 4 years ago
- LAMMPS plugin for AiiDA☆29Oct 26, 2026Updated last week
- ☆79Sep 14, 2023Updated 3 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- ML benchmarking and pipeling framework☆15Oct 28, 2025Updated last year
- quick analysis of vasp calculation☆38Jun 7, 2024Updated 2 years ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆20Mar 6, 2026Updated 7 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Tutorials for the sisl-TBtrans-TranSiesta suite☆48Updated this week
- Globally Managed Parallel Optimization☆12Dec 17, 2022Updated 3 years ago
- EChemDID and various USER packages for LAMMPS.☆11Jan 20, 2023Updated 3 years ago
- ☆14Dec 14, 2024Updated last year
- ☆15Sep 14, 2025Updated last year
- ☆11Sep 18, 2024Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆39May 20, 2026Updated 5 months ago
- potfit force-matching code☆43Aug 25, 2026Updated 2 months ago
- Data for QM9 molecules and reactions with 76 functionals and 3 basis sets☆12Sep 6, 2022Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆16Oct 25, 2022Updated 4 years ago
- Repository for the bicrystal simulations in LAMMPS used to study GB-Dislocation interaction in FCC and BCC metals☆21Feb 13, 2017Updated 9 years ago
- ☆12Sep 9, 2020Updated 6 years ago
- RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine☆28May 11, 2026Updated 5 months ago
- Master Equation system solver for determining (P,T)-dependent phenomenological rate constants☆28Feb 4, 2026Updated 8 months ago
- Dislocation dynamics codes☆12Nov 3, 2017Updated 9 years ago
- Tracking citations of atomistic simulation engines☆28Oct 6, 2026Updated 3 weeks ago