Alternatives and similar repositories for BOCS:

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

• HMakkiMD / PolySMart
  Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package
  ☆21Updated 2 months ago
• shivupa / QMMM_study_group
  QM/MM Study Group
  ☆14Updated 6 years ago
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆19Updated 11 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆51Updated 2 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆21Updated 5 months ago
• lab-cosmo / jax-pme
  Particle-mesh based calculations of long-range interactions in JAX
  ☆17Updated 2 months ago
• MDAnalysis / transport-analysis
  A Python package to compute and analyze transport properties.
  ☆13Updated 8 months ago
• Chenghao-Wu / AutoPoly
  Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…
  ☆11Updated 3 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
  ☆37Updated 2 weeks ago
• m3g / Packmol.jl
  The future of Packmol
  ☆31Updated this week
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆28Updated 3 years ago
• ajd98 / molecularvolume
  Utilities for molecular volume calculation
  ☆10Updated 6 years ago
• henriasv / molecular-builder
  Builder for molecular systems
  ☆16Updated last month
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆19Updated last month
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated last year
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 8 months ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆18Updated 2 years ago
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated 2 months ago
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆19Updated 4 years ago
• z-gong / mstk
  Molecular simulation toolkit
  ☆14Updated 3 weeks ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆47Updated last week
• TRI-AMDD / htp_md
  Shared repo for trajectory analysis and infrastructure development
  ☆19Updated last year
• nanogchen / polyGraft
  A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures
  ☆12Updated last year
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆68Updated 5 months ago
• dft-dutoit / XPOT
  Cross-platform Optimizer for ML Interatomic Potentials
  ☆14Updated 5 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 2 years ago
• atomistic-machine-learning / field_schnet
  ☆19Updated 2 years ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆31Updated 2 years ago