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
Alternatives and similar repositories for AtomicStructureGenerator
Users that are interested in AtomicStructureGenerator are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Structure Prototype Analysis Package can analyze symmetry and compare similarity of a large number of atomic structures.☆23Sep 9, 2022Updated 3 years ago
- a Python3 library for ML modeling materials properties☆10Sep 15, 2019Updated 6 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Jun 1, 2026Updated last week
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years ago
- ☆20Oct 18, 2022Updated 3 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆36Nov 7, 2019Updated 6 years ago
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- Automatic generation of crystal structure descriptions.☆136Jun 3, 2026Updated last week
- An interactive viewer☆14Jun 17, 2020Updated 5 years ago
- gpaw-tools is a powerful and user-friendly UI/GUI tool for conducting Density Functional Theory (DFT) and molecular dynamics (MD) calcula…☆29Feb 4, 2026Updated 4 months ago
- Reproduction of CGCNN for predicting material properties☆27Jun 1, 2026Updated last week
- Utility scripts and programs for VASP calculations☆25Apr 8, 2026Updated 2 months ago
- The Element Movers Distance for chemical composition similarity☆38Mar 21, 2025Updated last year
- 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.
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48May 15, 2023Updated 3 years ago
- A toolkit for querying data in OQMD.☆23Jan 2, 2022Updated 4 years ago
- Python package to aid materials design and informatics☆135May 28, 2026Updated last week
- Python package for detecting spin space group on top of spglib☆22Oct 29, 2025Updated 7 months ago
- CrySPY is a crystal structure prediction tool written in Python.☆151Oct 6, 2025Updated 8 months ago
- Representation Learning from Stoichiometry☆61Dec 12, 2022Updated 3 years ago
- Visualization for TRI materials network data☆17Jul 18, 2023Updated 2 years ago
- Scalable graph neural networks for materials property prediction☆64Feb 2, 2026Updated 4 months ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆42Feb 15, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- a universal machine learning model for predicting properties of Chemical Compounds☆11Sep 30, 2019Updated 6 years ago
- This repository contains the official PyTorch implementation of MatRIS.☆38Nov 7, 2025Updated 7 months ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆49May 28, 2026Updated last week
- Python wrapper for SIMION ion simulation software☆17Jun 26, 2025Updated 11 months ago
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 6 years ago
- A short lecture introducing plane-wave DFT methods and DFTK☆13Jun 20, 2022Updated 3 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- We present the virtual node graph neural network (VGNN) to address the challenges in phonon prediction.☆25Oct 28, 2024Updated last year
- Pymatgen-based python script to extract density of states (DOS) and projected DOS from vasprun.xml file☆10Sep 10, 2025Updated 9 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.
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆29Aug 20, 2024Updated last year
- Ab initio tight binding simuation package☆39Dec 3, 2025Updated 6 months ago
- Some ongoing projects in Zhu's group☆28Mar 31, 2024Updated 2 years ago
- Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.☆197Updated this week
- Specification of a common REST API for access to materials databases☆105Apr 24, 2026Updated last month
- ☆12Oct 18, 2022Updated 3 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Apr 19, 2023Updated 3 years ago