Alternatives and similar repositories for ANI1x_datasets

Users that are interested in ANI1x_datasets are comparing it to the libraries listed below

• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆107Updated 6 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆82Updated 3 years ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆132Updated this week
• uiocompcat / tmQM
  tmQM dataset files
  ☆63Updated 10 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆128Updated 3 weeks ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆58Updated 11 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆113Updated last week
• openmm / openmm-tensorflow
  OpenMM plugin to define forces with neural networks
  ☆32Updated 6 years ago
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆124Updated 5 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆49Updated 2 years ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆64Updated last month
• qcscine / sparrow
  ☆86Updated 3 months ago
• zhaoqy1996 / YARP
  ☆52Updated 3 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆126Updated 4 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• qcscine / chemoton
  ☆54Updated 3 months ago
• Isra3l / ligpargen
  ☆78Updated last year
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆116Updated last month
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆98Updated last month
• isayev / COMP6
  COMP6 Benchmark dataset for ML potentials
  ☆40Updated 7 years ago
• isayevlab / AIMNet2
  ☆157Updated last year
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆29Updated 5 years ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆128Updated 3 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated last month
• stefanch / sGDML
  sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
  ☆163Updated 7 months ago
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Neural Network Models for chemistry
  ☆176Updated last month
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated 2 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆72Updated this week
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆68Updated last month