Alternatives and similar repositories for mlcolvar

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

• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆100Updated last month
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆99Updated last week
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆42Updated 6 months ago
• isayevlab / AIMNet2
  ☆145Updated 10 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated this week
• Isra3l / ligpargen
  ☆71Updated 7 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆111Updated 9 months ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆64Updated 3 years ago
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆151Updated 3 weeks ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆107Updated 2 weeks ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 4 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆98Updated 3 weeks ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated 2 months ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆112Updated last month
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆64Updated 11 months ago
• zhaoqy1996 / YARP
  ☆47Updated 3 years ago
• hjkgrp / molSimplify
  molSimplify code
  ☆194Updated last week
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆77Updated 3 years ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆106Updated 5 years ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆61Updated this week
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆75Updated last week
• tblite / tblite
  Light-weight tight-binding framework
  ☆153Updated this week
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆81Updated last year
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆59Updated 5 months ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆47Updated 2 weeks ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆68Updated last year
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆118Updated 3 weeks ago
• BingqingCheng / cace
  ☆88Updated last week
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆99Updated last year