A collection of QM data for training potential functions
β197Feb 25, 2026Updated 3 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 PyTorchβ709Apr 21, 2026Updated last month
- π [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics β¦β101Updated this week
- NequIP is a code for building E(3)-equivariant interatomic potentialsβ921Updated this week
- DEPRECATED β migrated to isayevlab/aimnetcentralβ170Apr 11, 2026Updated 2 months ago
- OpenMM plugin to define forces with neural networksβ220Feb 24, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer β’ AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm πΉhttps://arxiv.org/abs/2010.01196β272Apr 16, 2026Updated last month
- jax library for E3 Equivariant Neural Networksβ231Apr 1, 2026Updated 2 months ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentiaβ¦β545May 28, 2026Updated 2 weeks ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potentialβ61Sep 26, 2025Updated 8 months ago
- Training neural network potentialsβ476Mar 31, 2026Updated 2 months ago
- Auto3D generates low-energy conformers from SMILES/SDFβ193Jan 22, 2026Updated 4 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulationβ218Apr 17, 2026Updated last month
- High level API for using machine learning models in OpenMM simulationsβ171May 27, 2026Updated 2 weeks ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.β1,234Updated this week
- Managed hosting for WordPress and PHP on Cloudways β’ AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Quantum Mechanical Bespoke Force Field Derivation Toolkitβ108Jul 5, 2024Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculationsβ224Jul 29, 2024Updated last year
- MOPAC wrapper providing the PM6-ML correctionβ22Mar 23, 2026Updated 2 months ago
- Computational chemistry benchmark data sets for non-covalent interactionsβ29Jan 13, 2025Updated last year
- MESS: Modern Electronic Structure Simulationsβ43May 9, 2026Updated last month
- An evaluation framework for machine learning models simulating high-throughput materials discovery.β232Updated this week
- High-performance operations for neural network potentialsβ102Feb 4, 2026Updated 4 months ago
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.β126Apr 22, 2026Updated last month
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.β68Apr 11, 2022Updated 4 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer β’ AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Geometry optimization code that includes the TRIC coordinate systemβ213May 18, 2026Updated 3 weeks ago
- MACE-OFF23 modelsβ71Jan 29, 2025Updated last year
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avaiβ¦β394Jun 2, 2026Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.β78Jun 3, 2026Updated last week
- Data set of protein-ligand complexes with reliable experimental structures and affinitiesβ45Oct 2, 2025Updated 8 months ago
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffDβ¦β399Updated this week
- β131May 3, 2026Updated last month
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representationsβ343Apr 10, 2026Updated 2 months ago
- Compute neighbor lists for atomistic systemsβ80Jun 2, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways β’ AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- AIMNet2: Fast, accurate and transferable neural network interatomic potentialβ18Oct 17, 2024Updated last year
- Force-field-enhanced Neural Networks optimized libraryβ87May 7, 2026Updated last month
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)β370Apr 27, 2026Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPβ¦β104Jan 28, 2026Updated 4 months ago
- Endstate corrections from MM to QML potentialβ14Feb 28, 2024Updated 2 years ago
- The Nutmeg machine learning modelsβ11Jan 23, 2025Updated last year
- SchNetPack - Deep Neural Networks for Atomistic Systemsβ928Updated this week