Alternatives and similar repositories for DeepDriveMD-pipeline:

Users that are interested in DeepDriveMD-pipeline are comparing it to the libraries listed below

• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆36Updated 2 years ago
• LLNL / ddcMD
  A fully GPU-accelerated molecular dynamics program for the Martini force field
  ☆34Updated last year
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆45Updated 3 years ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆43Updated 5 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 6 months ago
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆87Updated 5 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆49Updated 3 weeks ago
• emleddin / pdbxyz-xyzpdb
  Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.
  ☆14Updated 3 years ago
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆39Updated 3 weeks ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆28Updated 3 months ago
• valence-labs / OpenQDC
  Repository of Quantum Datasets Publicly Available
  ☆45Updated 3 weeks ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 8 months ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆32Updated 2 weeks ago
• weiHelloWorld / accelerated_sampling_with_autoencoder
  Accelerated sampling framework with autoencoder-based method
  ☆23Updated 5 years ago
• microsoft / accelerated-dft
  Repository to host supporting information and code samples for Accelerated DFT
  ☆23Updated 6 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 weeks ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆69Updated this week
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆42Updated last year
• wesbarnett / trappeua
  GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications
  ☆13Updated 2 years ago
• openforcefield / qca-dataset-submission
  Data generation and submission scripts for the QCArchive ecosystem.
  ☆35Updated last week
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆52Updated 2 months ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆58Updated last week
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated last week
• cyllab / CalcUS
  Quantum Chemistry Web Platform
  ☆68Updated last month
• MDAnalysis / mdacli
  Command line interface for MDAnalysis
  ☆20Updated 9 months ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆98Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆71Updated last week