Alternatives and similar repositories for PSP

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

• NREL / m2p
  ☆34Updated 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
  ☆43Updated last week
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆46Updated last month
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 11 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 2 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last month
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• uiocompcat / tmQM
  tmQM dataset files
  ☆55Updated 7 months ago
• Isra3l / ligpargen
  ☆74Updated 10 months ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆35Updated 7 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆27Updated 9 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 11 months ago
• TinkerTools / poltype2
  Poltype 2: Automated Parameterization for AMOEBA
  ☆50Updated this week
• TUHH-TVT / openCOSMO-RS_py
  ☆86Updated last week
• qcscine / chemoton
  ☆53Updated 2 weeks ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆82Updated last month
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆48Updated 8 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated last week
• isayevlab / aimnetcentral
  ☆41Updated last month
• icomse / 3rd_workshop_advanced_sampling
  Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
  ☆42Updated 2 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆61Updated last week
• Ramprasad-Group / polyVERSE
  polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.
  ☆25Updated 4 months ago