High-throughput simulation for crystalline interfaces
☆22Sep 25, 2026Updated last month
Alternatives and similar repositories for InterOptimus
Users that are interested in InterOptimus are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆18Jan 31, 2026Updated 8 months ago
- Python wrappers for the Alloy Theoretic Automated Toolkit☆13Mar 19, 2013Updated 13 years ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆13Jun 22, 2023Updated 3 years ago
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 4 years ago
- This repository contains the official PyTorch implementation of MatRIS.☆45Oct 3, 2026Updated 3 weeks ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Calculate higher-order elastic constant by first-principles or machine learning force field (interatomic potential)☆13Oct 17, 2026Updated last week
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 7 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆27Feb 5, 2024Updated 2 years ago
- Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials…☆26Jun 18, 2026Updated 4 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Updated this week
- ☆82Oct 8, 2024Updated 2 years ago
- ☆19May 30, 2019Updated 7 years ago
- BatteriesMining is an text mining tool which allows to determine if certain electrodes/cells features are reported in scientific articles…☆11Jan 25, 2022Updated 4 years 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.
- Sparse Linear Regression Models☆21Oct 14, 2026Updated 2 weeks ago
- ☆14Sep 14, 2025Updated last year
- ☆12Oct 1, 2026Updated 3 weeks ago
- ☆35Jul 24, 2026Updated 3 months ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆27Aug 14, 2022Updated 4 years ago
- ☆17Feb 20, 2025Updated last year
- BWidget (Mirror of core.tcl-lang.org).☆17Mar 20, 2026Updated 7 months ago
- A generative AI framework for 3D molecular generation and data-driven molecular design in computational chemistry.☆18Oct 14, 2026Updated 2 weeks ago
- High-throughput calculation framework for VASP☆26Apr 7, 2026Updated 6 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆13Jan 4, 2024Updated 2 years ago
- A python package building CSL or approximate CSL interfaces of any two lattices and computing cell of non-identical displacement (CNID).☆25Apr 14, 2026Updated 6 months ago
- ☆33May 14, 2025Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆36Oct 8, 2026Updated 3 weeks ago
- ☆15Feb 19, 2025Updated last year
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆74Mar 15, 2024Updated 2 years ago
- Code used to reproduce the hierarchical cluster analysis figures in the article.☆14Aug 21, 2024Updated 2 years ago
- Primer of crystal symmetry and space group☆17Jan 7, 2026Updated 9 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 8 months ago
- Generate data file for lammps using force field and a POSCAR (VASP) like input file.☆20Feb 19, 2016Updated 10 years ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆43Updated this week
- A Python and Machine Learning methods implementation for Crystal Structure Prediction and Diffraction Study☆13Apr 1, 2025Updated last year
- Probabilistic electrochemical impedance analysis with the distribution of relaxation times (DRT)☆43May 29, 2026Updated 5 months ago
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆44Updated this week
- Fine-tuning and distillation workflow for pretrained atomic potentials☆42Jul 15, 2026Updated 3 months ago