A collection of QM data for training potential functions
☆195Feb 25, 2026Updated 2 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☆707Apr 21, 2026Updated last month
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆100Apr 16, 2026Updated last month
- NequIP is a code for building E(3)-equivariant interatomic potentials☆910May 12, 2026Updated last week
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated last month
- OpenMM plugin to define forces with neural networks☆220Feb 24, 2025Updated last year
- 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.
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆271Apr 16, 2026Updated last month
- jax library for E3 Equivariant Neural Networks☆231Apr 1, 2026Updated last month
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆546May 14, 2026Updated last week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 7 months ago
- Training neural network potentials☆476Mar 31, 2026Updated last month
- High level API for using machine learning models in OpenMM simulations☆166Apr 28, 2026Updated 3 weeks ago
- Auto3D generates low-energy conformers from SMILES/SDF☆192Jan 22, 2026Updated 4 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆215Apr 17, 2026Updated last month
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,183May 10, 2026Updated 2 weeks ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 2024Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆220Jul 29, 2024Updated last year
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated 2 months ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Jan 13, 2025Updated last year
- MESS: Modern Electronic Structure Simulations☆43May 9, 2026Updated 2 weeks ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆225Updated this week
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 3 months ago
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆122Apr 22, 2026Updated last month
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Apr 11, 2022Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Geometry optimization code that includes the TRIC coordinate system☆211Updated this week
- MACE-OFF23 models☆69Jan 29, 2025Updated last year
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆392Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆78Apr 6, 2026Updated last month
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆45Oct 2, 2025Updated 7 months ago
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆398May 12, 2026Updated last week
- ☆131May 3, 2026Updated 3 weeks ago
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆341Apr 10, 2026Updated last month
- Compute neighbor lists for atomistic systems☆80Updated 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.
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Force-field-enhanced Neural Networks optimized library☆87May 7, 2026Updated 2 weeks ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆368Apr 27, 2026Updated 3 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆103Jan 28, 2026Updated 3 months ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- SchNetPack - Deep Neural Networks for Atomistic Systems☆921May 12, 2026Updated last week