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
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☆11Sep 15, 2019Updated 6 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Mar 10, 2026Updated last week
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Jun 1, 2024Updated last year
- ☆20Oct 18, 2022Updated 3 years ago
- "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.☆133Updated this week
- An interactive viewer☆14Jun 17, 2020Updated 5 years ago
- Reproduction of CGCNN for predicting material properties☆24Mar 10, 2026Updated last week
- gpaw-tools is a powerful and user-friendly UI/GUI tool for conducting Density Functional Theory (DFT) and molecular dynamics (MD) calcula…☆28Feb 4, 2026Updated last month
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48May 15, 2023Updated 2 years ago
- The Element Movers Distance for chemical composition similarity☆37Mar 21, 2025Updated last year
- A toolkit for querying data in OQMD.☆22Jan 2, 2022Updated 4 years ago
- Python package to aid materials design and informatics☆131Updated this week
- Python package for detecting spin space group on top of spglib☆20Oct 29, 2025Updated 4 months ago
- CrySPY is a crystal structure prediction tool written in Python.☆146Oct 6, 2025Updated 5 months ago
- This repository contains the official PyTorch implementation of MatRIS.☆28Nov 7, 2025Updated 4 months ago
- Representation Learning from Stoichiometry☆60Dec 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☆63Feb 2, 2026Updated last month
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆44Feb 25, 2026Updated 3 weeks ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆43Feb 15, 2023Updated 3 years ago
- a universal machine learning model for predicting properties of Chemical Compounds☆11Sep 30, 2019Updated 6 years ago
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- A short lecture introducing plane-wave DFT methods and DFTK☆13Jun 20, 2022Updated 3 years ago
- We present the virtual node graph neural network (VGNN) to address the challenges in phonon prediction.☆23Oct 28, 2024Updated last year
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆29Aug 20, 2024Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆33Sep 4, 2024Updated last year
- Ab initio tight binding simuation package☆38Dec 3, 2025Updated 3 months ago
- Some ongoing projects in Zhu's group☆28Mar 31, 2024Updated last year
- Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.☆192Mar 13, 2026Updated last week
- Specification of a common REST API for access to materials databases☆104Feb 6, 2026Updated last month
- ☆13Oct 18, 2022Updated 3 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Apr 19, 2023Updated 2 years ago
- Simmate: a full-stack framework for chemistry research.☆36Updated this week
- Software FBG_SiMul: Fibre Bragg Grating Sinal Simulation Tool for Finite Element Method Models☆10Dec 19, 2016Updated 9 years ago