Atomistic Line Graph Neural Networks https://arxiv.org/abs/2609.19487 https://atomgptlab.github.io/alignn/ https://atomgpt.org/alignn
☆14Nov 3, 2026Updated this week
Alternatives and similar repositories for alignn
Users that are interested in alignn are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Jul 13, 2025Updated last year
- AtomGPT.org API Usage Examples Paper: https://doi.org/10.1021/acs.jpclett.6c00837 Docs: https://atomgptlab.github.io/agapi/☆39Sep 4, 2026Updated last month
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- SlaKoNet: A Unified Slater-Koster Tight-Binding Framework Using Neural Network Infrastructure for the Periodic Table https://pubs.acs.org…☆15Aug 26, 2026Updated 2 months ago
- Python bindings to ObjCryst++ Object-Oriented Crystallographic Library☆19Updated this week
- 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.
- elastic_vasp is a VASP-based Python tool that generates strained structures and extracts elastic constants from strain-energy calculati…☆15Apr 14, 2026Updated 6 months ago
- This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…☆16Nov 27, 2023Updated 2 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆106Updated this week
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆17Oct 2, 2026Updated last month
- Data and python scripts for journal publication on "Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Poten…☆10Dec 2, 2024Updated last year
- ☆35Oct 18, 2024Updated 2 years ago
- CME-ChatGPT Material Explorer☆24Jul 10, 2025Updated last year
- A python-based graphical user interface for common BCA codes☆15Oct 28, 2026Updated last week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated 4 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- DFTB+ recipes☆11May 27, 2026Updated 5 months ago
- An application for generating customizable slabs and interfaces for first-principles simulations.☆12Aug 26, 2026Updated 2 months ago
- A flexible and performant framework for training machine learning potentials.☆39Oct 26, 2026Updated last week
- Accurate and fast tight-binding calculations, using pre-fit coefficients and three-body terms.☆38Oct 27, 2026Updated last week
- Tutorial notebook for symmetry features in ASE☆27Nov 21, 2019Updated 6 years ago
- Version 2.0 of the Zeo Raw Data API☆25Jun 11, 2013Updated 13 years ago
- A Python library and command line interface for automated free energy calculations☆95Oct 11, 2026Updated 3 weeks ago
- ☆14Dec 14, 2024Updated last year
- Create atomistic structures with ASE, rdkit and packmol☆29Updated this week
- 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.
- A Python package to generate collaborator info for NSF COA or DOE collaborator forms☆14Jul 20, 2026Updated 3 months ago
- Agentic AI for Science (AAI4Science) Hackathon 2025☆15Jun 4, 2026Updated 4 months ago
- Computational experiments using SMACT for materials design☆11Jul 3, 2020Updated 6 years ago
- Matplotlib plugin for rendering chat transcripts.☆19Apr 7, 2026Updated 6 months ago
- Atomistic machine learning models you can use everywhere for everything☆51Updated this week
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Oct 16, 2026Updated 2 weeks ago
- MACE foundation models (MP, OMAT, mh-1)☆318Aug 26, 2026Updated 2 months ago
- ☆14Dec 6, 2023Updated 2 years ago
- MXene Database. Contains structural and bandgap data for over 4000 MXene structures.☆16Apr 20, 2026Updated 6 months ago
- 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.
- An attention-based deep neural network for thermoelectric transport properties☆17Apr 5, 2023Updated 3 years ago
- Evaluate various supervised learning methods to predict cohesive energies of solids (kernel ridge regression is the best)☆11Jul 18, 2014Updated 12 years ago
- ☆12Sep 9, 2020Updated 6 years ago
- Machine learning code used in "Quantum Chemistry Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy St…☆12Feb 24, 2020Updated 6 years ago
- Machine-learning-driven VASP interface using MACE potentials☆52Sep 26, 2026Updated last month
- Course on topology in condensed matter☆10Apr 19, 2016Updated 10 years ago
- JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citati…☆16Aug 26, 2026Updated 2 months ago