Alternatives and similar repositories for Machine-Learning-Energetic-Molecules-Notebooks

Users that are interested in Machine-Learning-Energetic-Molecules-Notebooks are comparing it to the libraries listed below

• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆24Updated 6 months ago
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆31Updated 3 years ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated this week
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆60Updated 2 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• uiocompcat / tmQM
  tmQM dataset files
  ☆61Updated 9 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated 2 years ago
• doylelab / rxnpredict
  Predicting reaction performance using machine learning
  ☆59Updated 5 years ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆28Updated 8 months ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 3 years ago
• invemichele / opes
  Rethinking Metadynamics: From Bias Potentials to Probability Distributions
  ☆14Updated 2 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 5 months ago
• delton137 / mmltoolkit
  Molecular machine learning toolkit
  ☆28Updated 4 years ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆107Updated 6 years ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆85Updated last week
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆46Updated last year
• icomse / 3rd_workshop_advanced_sampling
  Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
  ☆42Updated 2 years ago
• NREL / m2p
  ☆35Updated 5 months ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆49Updated 4 years ago
• msultan / SML_CV
  Using supervised machine learning to build collective variables for accelerated sampling
  ☆28Updated 7 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• mordred-descriptor / mordred-web
  mordred web interface
  ☆16Updated 3 years ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated 2 weeks ago
• arwalkerlab / AutoParams
  ☆28Updated last year
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆71Updated 7 months ago
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆21Updated 6 months ago
• ML4chemArg / Intro-to-Machine-Learning-in-Chemistry
  ☆111Updated 3 years ago