Alternatives and similar repositories for mlcolvar

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

• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• Isra3l / ligpargen
  ☆78Updated last year
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆131Updated last month
• isayevlab / AIMNet2
  ☆158Updated last year
• vldgroup / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆119Updated last month
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆114Updated 2 weeks ago
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆125Updated 5 months ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆68Updated 3 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆59Updated last year
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Neural Network Models for chemistry
  ☆179Updated last month
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆98Updated last week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆129Updated 2 weeks ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆116Updated last month
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆70Updated last week
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆45Updated 5 years ago
• openmm / nutmeg
  The Nutmeg machine learning models
  ☆11Updated last year
• 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…
  ☆31Updated 5 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated 2 weeks ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆85Updated 3 years ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆143Updated last year
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆107Updated 6 years ago
• zhaoqy1996 / YARP
  ☆52Updated 3 years ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆141Updated last week
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆69Updated 4 months ago
• faccts / opi
  ORCA Python Interface
  ☆114Updated this week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆87Updated 2 years ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆175Updated 3 weeks ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆63Updated 10 months ago
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆182Updated last month
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆49Updated 2 years ago