ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.
☆125Jul 31, 2026Updated this week
Alternatives and similar repositories for nvalchemi-toolkit
Users that are interested in nvalchemi-toolkit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆218Updated this week
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆98Sep 20, 2025Updated 10 months ago
- Torch-native, batchable, atomistic simulations.☆482Updated this week
- Intergrating Atomistic Skills into Agentic IDEs (Cursor, Claude Code, Google Antigravity, OpenClaw, etc)☆138Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆262Jul 22, 2026Updated last week
- 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.
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Updated this week
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 3 months ago
- ☆48Jul 1, 2026Updated last month
- Universal machine-learning models for advanced atomistic simulations☆228Updated this week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆54Jul 26, 2026Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆106Jan 28, 2026Updated 6 months ago
- A python library for calculating materials properties from the PES☆149Jul 26, 2026Updated last week
- Framework to evaluate UMLFFs on experimental data☆15Jul 25, 2026Updated last week
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆105Jul 2, 2026Updated last month
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆101Updated this week
- Claude Code skills, subagents, and slash commands for scientific research (paper writing, figures, document automation, Korean research p…☆30Jul 3, 2026Updated last month
- Pymatgen Core☆23Updated this week
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆107Mar 11, 2026Updated 4 months ago
- Machine-learning force-field (MLFF)–native molecular modeling platform☆72Jun 4, 2026Updated 2 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Jul 15, 2026Updated 2 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆169Jul 13, 2026Updated 3 weeks ago
- train and use graph-based ML models of potential energy surfaces☆127Jul 13, 2026Updated 3 weeks 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.
- ORB forcefield models from Orbital Materials☆606Jul 9, 2026Updated 3 weeks ago
- Tensor Atomic Cluster Expansion☆53Updated this week
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers☆114Apr 17, 2026Updated 3 months ago
- A high-performance toolkit for atomistic simulations in JAX.☆224Updated this week
- ☆70Jul 9, 2026Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆64Apr 1, 2026Updated 4 months ago
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 5 months ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆16Feb 15, 2026Updated 5 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Compute neighbor lists for atomistic systems☆84Updated this week
- ☆137May 3, 2026Updated 3 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆82Jun 29, 2026Updated last month
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆59Updated this week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆227Apr 17, 2026Updated 3 months ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 3 months ago
- Agentic framework for computational chemistry and materials science workflows☆139Updated this week