ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.
☆163Apr 14, 2026Updated this week
Alternatives and similar repositories for nvalchemi-toolkit-ops
Users that are interested in nvalchemi-toolkit-ops are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Torch-native, batchable, atomistic simulations.☆444Apr 10, 2026Updated last week
- Machine learning interatomic potential for condensed-phase reactive chemistry☆22Jun 6, 2024Updated last year
- A python library for calculating materials properties from the PES☆137Updated this week
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆100Mar 11, 2026Updated last month
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆299Mar 22, 2026Updated 3 weeks ago
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 4 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 6 months ago
- atomate2 is a library of computational materials science workflows☆293Apr 7, 2026Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆95Updated this week
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆67Updated this week
- ☆25Aug 20, 2025Updated 7 months ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated 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.
- The core of the SEAMM environment and graphical interface.☆15Mar 19, 2026Updated 3 weeks ago
- A fully featured ASE calculator for xTB☆24Oct 21, 2024Updated last year
- ☆15Nov 29, 2023Updated 2 years ago
- A toolkit for visualizations in materials informatics.☆309Apr 9, 2026Updated last week
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Repository to host supporting information and code samples for Accelerated DFT☆37Apr 29, 2025Updated 11 months ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆140Mar 24, 2026Updated 3 weeks ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Mar 14, 2026Updated last month
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated 2 months ago
- 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.
- PyTorch Autodiff DFT-D4 Implementation.☆24Mar 24, 2026Updated 3 weeks ago
- A collection of QM data for training potential functions☆194Feb 25, 2026Updated last month
- Set of scripts to automate the calculation of crystal lattice energies.☆14Oct 17, 2024Updated last year
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆42Feb 11, 2025Updated last year
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Oct 4, 2024Updated last year
- ORB forcefield models from Orbital Materials☆567Mar 18, 2026Updated 3 weeks ago
- ☆18Jul 29, 2024Updated last year
- Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.☆34Apr 6, 2026Updated last week
- ☆23Nov 2, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆25Mar 8, 2023Updated 3 years ago
- ExaDEM is a HPC software solution in the field of computational simulations. ExaDEM is built on top of exaNBody platform.☆17Updated this week
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆72Apr 5, 2026Updated last week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- General purpose tools for high-throughput catalysis☆104May 20, 2025Updated 10 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆208Feb 16, 2026Updated 2 months ago
- EquiTriton is a project that seeks to implement high-performance kernels for commonly used building blocks in equivariant neural networks…☆68Updated this week