Alternatives and similar repositories for ann_sampling

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

• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 4 years ago
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆16Updated 2 years ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• tonigi / vmd_extensions
  Convenience functions for VMD-TCL scripting
  ☆14Updated 6 months ago
• openpathsampling / ops_tutorial
  Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling
  ☆15Updated last year
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆38Updated 2 years ago
• noegroup / bgmol
  Molecular mechanics systems and simulation data
  ☆16Updated last year
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆10Updated 4 years ago
• andysim / MPIDOpenMMPlugin
  OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.
  ☆10Updated 4 months ago
• markovmodel / mdshare
  Get access to our MD data files.
  ☆29Updated last year
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• RodrigoAVargasHdz / huxel_molecule_desing
  Hückel model + JAX
  ☆12Updated 2 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• gpantel / MD_methods-and-analysis
  Repository for MD methods and analysis from submitted or published work
  ☆18Updated 2 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆20Updated 10 months ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆46Updated 3 years ago
• xuhuihuang / graphvampnets
  GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…
  ☆11Updated last year
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆22Updated 8 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• qcdb / qcdb
  quantum chemistry common driver and databases
  ☆17Updated 2 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆24Updated 8 years ago
• atomistic-machine-learning / field_schnet
  ☆19Updated 3 years ago
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆16Updated 4 months ago
• andrrizzi / tfep-revisited-2021
  Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…
  ☆13Updated 3 years ago
• ADicksonLab / ml4md-jb
  Jupyter book and content for "Machine Learning for Molecular Dynamics" course
  ☆12Updated 3 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆37Updated 2 years ago
• choderalab / gimlet
  Graph Inference on MoLEcular Topology
  ☆26Updated 2 years ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆20Updated 2 weeks ago