Python package to interact with high-dimensional representations of the chemical elements
☆51Apr 24, 2026Updated last week
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:
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Jun 22, 2023Updated 2 years ago
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years 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 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…☆28May 25, 2023Updated 2 years ago
- ☆17Sep 17, 2025Updated 7 months 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.
- A RL framework for Crystal Structure Generation using GRPO☆43Feb 8, 2026Updated 2 months ago
- A python library for calculating materials properties from the PES☆138Updated this week
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Apr 9, 2026Updated 3 weeks ago
- Python package to aid materials design and informatics☆133Apr 21, 2026Updated last week
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆19Apr 18, 2026Updated last week
- materials science related animations☆13Jan 9, 2025Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.☆13Mar 11, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A lightweight python package for reading and writing VASP ML_AB files☆45Feb 24, 2025Updated last year
- jobflow is a library for writing computational workflows.☆120Apr 21, 2026Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆379Feb 19, 2026Updated 2 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated 2 months ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Apr 19, 2023Updated 3 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆98Apr 16, 2026Updated 2 weeks ago
- Defect structure-searching employing chemically-guided bond distortions☆120Apr 22, 2026Updated last week
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 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.
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 7 months ago
- ☆17Mar 24, 2025Updated last year
- A code to generate atomic structure with symmetry☆364Apr 21, 2026Updated last week
- BERTOS: transformer for oxidation state prediction☆15Apr 18, 2025Updated last year
- ☆12Feb 2, 2024Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆46Oct 17, 2025Updated 6 months ago
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆46Aug 20, 2024Updated last year
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Nov 24, 2019Updated 6 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆32Jan 12, 2026Updated 3 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆102Jan 28, 2026Updated 3 months ago
- Python package to analyse the structural dynamics of perovskites☆51Jan 14, 2026Updated 3 months ago
- Wyckoff Inorganic Crystal Generator Framework☆29Mar 7, 2025Updated last year
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 5 months ago