Alternatives and similar repositories for byteff

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

• isayevlab / AIMNet2
  ☆156Updated last year
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆50Updated 8 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆54Updated last year
• isayevlab / aimnetcentral
  AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
  ☆56Updated last week
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated 2 years ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆74Updated 2 years ago
• TinkerTools / poltype2
  Poltype 2: Automated Parameterization for AMOEBA
  ☆51Updated this week
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆46Updated last year
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 3 years ago
• FeNNol-tools / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆78Updated 3 weeks ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆71Updated this week
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆29Updated 3 years 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
• samuelymei / freeenergy
  ☆44Updated this week
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆73Updated 2 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆91Updated 9 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆58Updated 11 months ago
• kyunghoonlee777 / pyMCD
  python code for Multi-Coordinate Driving (MCD) method
  ☆14Updated last year
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated 2 weeks ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆97Updated 3 weeks ago
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆57Updated 3 weeks ago
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆68Updated 3 months ago
• JingHuangLab / openmm_deepmd_plugin
  ☆22Updated 6 months ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆44Updated 2 years ago
• RowleyGroup / NNP-MM
  Scripts to interface TorchANI NNP with NAMD
  ☆32Updated 2 years ago
• Isra3l / ligpargen
  ☆78Updated last year
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• isayevlab / LoQI
  LoQI: Low Energy QM Informed Conformer Generation
  ☆47Updated 2 months ago
• bioexcel / gromacs-2022-cp2k-tutorial
  Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
  ☆41Updated 4 years ago