Alternatives and similar repositories for spice-dataset

Users that are interested in spice-dataset are comparing it to the libraries listed below

• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆130Updated last week
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆126Updated last month
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆206Updated 7 months ago
• isayevlab / AIMNet2
  ☆149Updated last year
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆198Updated last year
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆246Updated 3 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆180Updated 4 months ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆112Updated 11 months ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆138Updated last year
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆89Updated 8 months ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆105Updated 5 years ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆129Updated last year
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 4 months ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆159Updated last week
• thorben-frank / mlff
  Build neural networks for machine learning force fields with JAX
  ☆125Updated 4 months ago
• coarse-graining / cgnet
  learning coarse-grained force fields
  ☆63Updated 3 years ago
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆277Updated 8 months ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆61Updated 10 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆123Updated last week
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆104Updated 3 weeks ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆147Updated 2 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 7 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 4 months ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆66Updated 3 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆79Updated 6 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• openmm / NNPOps
  High-performance operations for neural network potentials
  ☆93Updated 7 months ago
• molmod / openmm-tutorial-msbs
  OpenMM tutorial for the MSBS course
  ☆175Updated last week
• NVIDIA-Digital-Bio / nvMolKit
  A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…
  ☆158Updated this week
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆114Updated last year