Alternatives and similar repositories for data-driven-CVs

Users that are interested in data-driven-CVs are comparing it to the libraries listed below

• Isra3l / ligpargen
  ☆75Updated 10 months ago
• invemichele / opes
  Rethinking Metadynamics: From Bias Potentials to Probability Distributions
  ☆13Updated 2 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last week
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆44Updated 5 years ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆126Updated 2 weeks ago
• invemichele / masterclass-22-03
  Repository of the data for PLUMED Masterclass 22.3
  ☆14Updated last year
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆114Updated last week
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated last month
• 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
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆66Updated last month
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆53Updated 9 months ago
• icomse / 3rd_workshop_advanced_sampling
  Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
  ☆42Updated 2 years ago
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 3 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆57Updated 7 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆62Updated last week
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆70Updated last year
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆44Updated last year
• jintuzhang / gnncv
  Descriptors-free Collective Variables From Geometric Graph Neural Networks.
  ☆12Updated 10 months ago
• 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
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆70Updated 5 months ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 11 months ago
• isayevlab / AIMNet2
  ☆153Updated last year
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• isayevlab / aimnetcentral
  ☆43Updated last month
• bioexcel / gromacs-2022-cp2k-tutorial
  Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
  ☆39Updated 4 years ago
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆21Updated 4 months ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆44Updated last month
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 3 months ago
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆63Updated 8 months ago