Python package to interact with high-dimensional representations of the chemical elements
☆52Oct 4, 2026Updated 3 weeks ago
Alternatives and similar repositories for ElementEmbeddings
Users that are interested in ElementEmbeddings are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Menagerie of generative AI models for materials design☆15Nov 11, 2025Updated 11 months ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 3 years ago
- ☆14Mar 19, 2025Updated last year
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆29May 25, 2023Updated 3 years ago
- ☆17Sep 17, 2025Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 6 months ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- ☆11Dec 10, 2023Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 3 months ago
- Python package to aid materials design and informatics☆148Updated this week
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆13Jun 22, 2023Updated 3 years ago
- A python library for calculating materials properties from the PES☆157Updated this week
- Intelligent Scientific Agent for Materials Design☆24Sep 1, 2026Updated last month
- Python software that implements the formulation for evaluating the effects of electron-phonon coupling on the optical properties of defec…☆12Sep 30, 2026Updated 3 weeks 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.
- ☆18Mar 24, 2025Updated last year
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 10 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆49Oct 17, 2025Updated last year
- Band structure unfolding made easy!☆70Jul 6, 2026Updated 3 months ago
- jobflow is a library for writing computational workflows.☆129Oct 19, 2026Updated last week
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- 2025 LLM Hackathon for Applications in Materials and Chemistry☆28Sep 15, 2025Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆46Feb 24, 2025Updated last year
- 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.
- Code for automated fitting of machine learned interatomic potentials.☆164Updated this week
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 11 months 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 2 years ago
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆22Updated this week
- ☆13Jun 29, 2025Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆88Oct 23, 2026Updated last week
- Blender extensions for illustrations of phonons☆71Mar 6, 2019Updated 7 years ago
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆29Aug 27, 2026Updated 2 months 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.
- Matbench: Benchmarks for materials science property prediction☆222Updated this week
- Archived. Course continues as AI for Materials: https://github.com/orgs/AIforMaterials☆169Oct 12, 2026Updated 2 weeks ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆413Sep 15, 2026Updated last month
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 8 months ago
- materials science related animations☆13Jan 9, 2025Updated last year
- A RL framework for Crystal Structure Generation using GRPO☆73May 14, 2026Updated 5 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated 2 years ago