High-throughput simulation for crystalline interfaces
☆20Jun 5, 2026Updated this week
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:
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Jun 22, 2023Updated 2 years ago
- Python wrappers for the Alloy Theoretic Automated Toolkit☆13Mar 19, 2013Updated 13 years ago
- ☆17Feb 20, 2025Updated last year
- High-throughput calculation framework for VASP☆26Apr 7, 2026Updated 2 months ago
- ☆16Dec 10, 2019Updated 6 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Wyckoff Inorganic Crystal Generator Framework☆30Mar 7, 2025Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Collection of ANalysis DEsigned for Large-scale Atomic simulations☆13Jan 21, 2025Updated last year
- A toolkit for querying data in OQMD.☆23Jan 2, 2022Updated 4 years ago
- Source code for generating materials with 20 space groups using PGCGM☆34Dec 15, 2022Updated 3 years ago
- The official implementation of NeurIPS2024 paper "SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning."☆11May 28, 2025Updated last year
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆11Sep 23, 2024Updated last year
- ftyuejian / Predicting-CO2-Absorption-in-Ionic-Liquid-with-Molecular-Descriptors-and-Explainable-GNNData and code for Predicting CO2 Absorption in Ionic Liquid with Molecular Descriptors and Explainable Graph Neural☆20Sep 2, 2022Updated 3 years 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.
- FeNNol Pretrained Models Collection☆21Dec 17, 2025Updated 5 months ago
- ☆13Nov 5, 2019Updated 6 years ago
- A MATlab toolkit for LAttice DYnamics calculations based on empirical potentials☆10Jul 29, 2019Updated 6 years ago
- ☆14Sep 14, 2025Updated 8 months ago
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 3 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆51May 3, 2026Updated last month
- Datasets for benchmarking machine learning models for predicting Li-ion migration☆35Jun 5, 2025Updated last year
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- A simple python/numpy script for calculating successive Brillouin zones of lattices.☆10Nov 20, 2016Updated 9 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.
- Counterfactual Inference by Machine Learning and Attribution Models☆15Aug 24, 2023Updated 2 years ago
- Demystify the undocumented Quantum ESPRESSO input/output☆12Jan 28, 2024Updated 2 years ago
- ☆15Nov 29, 2023Updated 2 years ago
- A conda-smithy repository for lammps.☆10Updated this week
- End-to-end code for predicting Curie temp. and other magnetic properties of 2D materials.☆14Aug 31, 2022Updated 3 years ago
- ab-initio nonadiabatic molecular dynamics program☆124May 21, 2024Updated 2 years ago
- Python package for matrix storage and operations on hetnets☆14Mar 30, 2023Updated 3 years ago
- Official code base for "General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design"☆13Jul 18, 2025Updated 10 months ago
- Repo for the paper "Exploiting redundancy in large materials datasets for efficient machine learning with less data"☆11Sep 23, 2024Updated last year
- 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.
- [Re] Next Generation Reservoir Computing☆11Dec 12, 2022Updated 3 years ago
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Feb 14, 2023Updated 3 years ago
- A MATLAB implementation of an Echo State Network, using an unsupervised learning rule for pre-training the reservoir called Intrinsic Pla…☆10Aug 5, 2018Updated 7 years ago
- ☆11Jan 17, 2025Updated last year
- The source code of PGD-VAE☆12Dec 8, 2022Updated 3 years ago
- Python and Fortran Numerical Implementations of the Polya Enumeration Theorem☆13Nov 9, 2016Updated 9 years ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆22Jun 28, 2024Updated last year