Alternatives and similar repositories for molecularvolume

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

• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆23Updated 8 months ago
• noid-group / BOCS
  Bottom-up Open-source Coarse-graining Software
  ☆19Updated 11 months ago
• 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
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆42Updated 6 months ago
• shivupa / QMMM_study_group
  QM/MM Study Group
  ☆14Updated 6 years ago
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆21Updated 4 months ago
• icomse / 3rd_workshop_advanced_sampling
  Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
  ☆41Updated 2 years ago
• 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
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated this week
• samuelymei / freeenergy
  ☆41Updated 3 weeks ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated 2 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated this week
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆37Updated 2 years ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆98Updated 3 weeks ago
• msultan / SML_CV
  Using supervised machine learning to build collective variables for accelerated sampling
  ☆28Updated 7 years ago
• isayevlab / aimnetcentral
  ☆35Updated this week
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆62Updated 11 months ago
• selimsami / qforce
  ☆60Updated 3 weeks ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆53Updated last week
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆52Updated 3 years ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆45Updated last year
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆100Updated last year
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 5 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆61Updated this week
• 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
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• grimme-lab / xtb_docs
  ☆35Updated this week
• TinkerTools / poltype2
  Poltype 2: Automated Parameterization for AMOEBA
  ☆45Updated 3 weeks ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆29Updated 5 years ago