Atomic Structure Generation from Reconstructing Structural Fingerprints
☆15Oct 6, 2022Updated 3 years ago
Alternatives and similar repositories for StructRepGen
Users that are interested in StructRepGen are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆37Nov 7, 2019Updated 6 years ago
- ☆13Jun 17, 2026Updated last month
- ☆37Sep 18, 2025Updated 10 months ago
- ☆15Apr 8, 2023Updated 3 years ago
- The official AiiDA plugin for Phonopy☆23Jul 21, 2026Updated 2 weeks ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆25Aug 19, 2024Updated last year
- Deep learning model for predicting adsorption isotherms of MOFs☆17Oct 5, 2022Updated 3 years ago
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 3 months ago
- Software package for simulation, graphics and analysis tools for atomistic simulations of magnetic materials.☆10Nov 27, 2025Updated 8 months ago
- Calculating paramagnetic NMR effects in proteins☆10May 20, 2022Updated 4 years ago
- MatDeepLearn for DOS prediction☆27Aug 11, 2022Updated 3 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 4 years ago
- ☆11Jan 5, 2022Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆12Jun 26, 2023Updated 3 years ago
- Composition-Conditioned Crystal GAN pytorch code☆41Feb 28, 2022Updated 4 years ago
- Diffusion Probabilistic CDVAE☆25Dec 7, 2023Updated 2 years ago
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- Large language models to generate stable crystals.☆122Jun 18, 2024Updated 2 years ago
- Text-based modeling of materials.☆36Mar 12, 2026Updated 4 months ago
- Research repository to the publication: Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molec…☆14Apr 2, 2024Updated 2 years ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆31Aug 20, 2024Updated last year
- Wyckoff Inorganic Crystal Generator Framework☆29Mar 7, 2025Updated last year
- 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.
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 5 months ago
- Code for paper on automation of discovery and synthesis of targeted molecules: https://iopscience.iop.org/article/10.1088/2632-2153/abe80…☆19Sep 18, 2021Updated 4 years ago
- This is the source code of CubicGAN generating cubic crystal structures using improved WGAN.☆11Jun 6, 2022Updated 4 years ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 7 months ago
- Source code for generating materials with 20 space groups using PGCGM☆33Dec 15, 2022Updated 3 years ago
- Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach☆15Dec 31, 2025Updated 7 months ago
- ☆17Mar 24, 2026Updated 4 months ago
- ☆19Apr 26, 2026Updated 3 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Jun 24, 2021Updated 5 years ago
- Generative Pretrained Autoregressive Transformer Graph Neural Network applied to the Analysis and Discovery of Materials☆16Aug 9, 2023Updated 3 years ago
- A simple Flask application to share files☆14May 2, 2023Updated 3 years ago
- Massively-parallelised Navier-Stokes solver with a volume-of-fluid method for bubbly flows☆11Sep 13, 2025Updated 10 months ago
- A python package designed to communicate among various chemical and materials calculational tools☆15Dec 8, 2025Updated 8 months ago
- PyQBMMlib is a Python extension of QBMMlib☆10Apr 13, 2026Updated 3 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago