Alternatives and similar repositories for electrondensity2

Users that are interested in electrondensity2 are comparing it to the libraries listed below

• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆12Updated 8 months ago
• TinkerTools / poltype2
  Poltype 2: Automated Parameterization for AMOEBA
  ☆45Updated last week
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆23Updated this week
• emleddin / pdbxyz-xyzpdb
  Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.
  ☆14Updated 3 years ago
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆45Updated 8 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 10 months ago
• qcscine / chemoton
  ☆46Updated 8 months ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆36Updated last week
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• MSchauperl / RESP2
  ☆10Updated 5 years ago
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆13Updated last month
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 9 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆49Updated 8 months ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆106Updated 2 months ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆34Updated last month
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆37Updated 2 weeks ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆55Updated last month
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆54Updated 6 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆50Updated this week
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated 2 months ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆21Updated 5 months ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆46Updated this week
• hjkgrp / MOFSimplify
  The MOF website for property prediction and community engagement.
  ☆33Updated last week
• bytedance / byteff
  byteff source code
  ☆65Updated 2 months ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆35Updated this week
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆32Updated 3 weeks ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆67Updated last week
• TRI-AMDD / htp_md
  Shared repo for trajectory analysis and infrastructure development
  ☆19Updated last year
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆70Updated this week
• lukasturcani / stk-vis
  A cross-platform application for visualization of molecular databases.
  ☆33Updated 2 years ago