A collection of QM data for training potential functions
☆205Feb 25, 2026Updated 7 months ago
Alternatives and similar repositories for spice-dataset
Users that are interested in spice-dataset are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆719Apr 21, 2026Updated 5 months ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆970Sep 30, 2026Updated last week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆235Apr 17, 2026Updated 5 months ago
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated 3 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆282Apr 16, 2026Updated 5 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated 6 months ago
- jax library for E3 Equivariant Neural Networks☆234Apr 1, 2026Updated 6 months ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆563Sep 6, 2026Updated last month
- High level API for using machine learning models in OpenMM simulations☆185Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 3 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated last year
- Training neural network potentials☆484Oct 2, 2026Updated last week
- Auto3D generates low-energy conformers from SMILES/SDF☆198Updated this week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆243Jul 29, 2024Updated 2 years 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.
- Computational chemistry benchmark data sets for non-covalent interactions☆30Jan 13, 2025Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆108Jul 5, 2024Updated 2 years ago
- MESS: Modern Electronic Structure Simulations☆44May 9, 2026Updated 5 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆79Apr 5, 2026Updated 6 months ago
- Geometry optimization code that includes the TRIC coordinate system☆229Jul 19, 2026Updated 2 months ago
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 4 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆71Apr 11, 2022Updated 4 years ago
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆126Oct 5, 2026Updated last week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆417Oct 6, 2026Updated last week
- 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.
- MOPAC wrapper providing the PM6-ML correction☆25Mar 23, 2026Updated 6 months ago
- ☆140May 3, 2026Updated 5 months ago
- Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensembles☆22May 16, 2026Updated 4 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆47Oct 2, 2025Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Updated this week
- ORB forcefield models from Orbital Materials☆622Sep 26, 2026Updated 2 weeks ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,386Updated this week
- Implementation of the Euclidean fast attention (EFA) algorithm☆105Jan 7, 2026Updated 9 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆255Oct 3, 2026Updated last week
- 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.
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆442Sep 24, 2026Updated 2 weeks ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 6 years ago
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 8 months ago
- Force-field-enhanced Neural Networks optimized library☆90Jun 29, 2026Updated 3 months ago
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆352Apr 10, 2026Updated 6 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆31Aug 30, 2026Updated last month
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 years ago