Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings
☆48May 15, 2023Updated 3 years ago
Alternatives and similar repositories for ipcsp
Users that are interested in ipcsp are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 9 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Apr 19, 2023Updated 3 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Feb 15, 2023Updated 3 years ago
- This module uses Crystal Structure Prototype Database (CSPD) to generate a list of crystal structures for the system defined by user.☆19Feb 7, 2019Updated 7 years 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.
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆13May 5, 2025Updated last year
- ☆29Oct 17, 2024Updated last year
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆69Feb 5, 2026Updated 6 months ago
- Wyckoff Inorganic Crystal Generator Framework☆29Mar 7, 2025Updated last year
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆31Aug 20, 2024Updated last year
- The official code respository for "Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding" (ICLR 2024)☆28Mar 8, 2025Updated last year
- CrySPY is a crystal structure prediction tool written in Python.☆153Jul 20, 2026Updated 3 weeks ago
- Representation Learning from Stoichiometry☆61Dec 12, 2022Updated 3 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆328Aug 25, 2025Updated 11 months ago
- Source code for generating materials with 20 space groups using PGCGM☆33Dec 15, 2022Updated 3 years ago
- Benchmark of crystal structure prediction algorithms☆15Jun 9, 2025Updated last year
- Official public repository for the XtalOpt crystallographic multi-objective variable-composition evolutionary algorithm☆53Updated this week
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆175Apr 14, 2025Updated last year
- A Foundation Model for Crystal Structure Generation and Prediction☆152Mar 31, 2026Updated 4 months ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆44Feb 19, 2024Updated 2 years ago
- The Wren sits on its Roost in the Aviary.☆64Jul 6, 2026Updated last month
- Tools to interface ChIMES with various external codes.☆26Jun 30, 2026Updated last month
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆48Updated this week
- Reproduction of CGCNN for predicting material properties☆28Updated this week
- Composition-Conditioned Crystal GAN pytorch code☆41Feb 28, 2022Updated 4 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36May 20, 2026Updated 2 months ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- ☆45Mar 24, 2026Updated 4 months ago
- A code to generate atomic structure with symmetry☆381Updated this week
- Crystal graph convolutional neural networks for predicting material properties.☆887Sep 6, 2021Updated 4 years ago
- Structure-based out-of-distribution (OOD) material property prediction: a benchmark study☆15May 17, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Graph deep learning library for materials☆564Updated this week
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆375Aug 14, 2024Updated last year
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- DeepCrystal: A Deep Learning Framework for sequence-based Protein Crystallization Prediction☆18Oct 2, 2025Updated 10 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Oct 8, 2024Updated last year
- ☆27Apr 17, 2026Updated 3 months ago
- Machine Learning Interatomic Potential Predictions☆93Feb 15, 2024Updated 2 years ago