Alternatives and similar repositories for ann_sampling

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

• markovmodel / mdshare
  Get access to our MD data files.
  ☆29Updated last year
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆25Updated 8 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
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆39Updated 2 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• noegroup / bgmol
  Molecular mechanics systems and simulation data
  ☆16Updated last year
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆36Updated 3 weeks ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆44Updated last month
• andysim / MPIDOpenMMPlugin
  OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.
  ☆10Updated 5 months ago
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆48Updated 11 months ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆26Updated 4 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆46Updated 3 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated 11 months ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆22Updated 7 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated this week
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆40Updated 11 months ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆55Updated this week
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated last year
• openpathsampling / ops_tutorial
  Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling
  ☆15Updated last year
• mammasmias / IterativeRotationsAssignments
  ☆13Updated last week
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆10Updated 4 years ago
• ericchansen / q2mm
  Quantum to Molecular Mechanics (Q2MM)
  ☆22Updated 2 years ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated last week
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• RMeli / irc
  Transfrormation between Cartesian coordinates and redundant internal coordinates
  ☆23Updated 3 years ago
• qcscine / swoose
  ☆14Updated 10 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago