Alternatives and similar repositories for SchNarc

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

• selimsami / qforce
  ☆61Updated 6 months ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆40Updated last week
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆50Updated 2 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆72Updated 2 weeks ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆45Updated last month
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Updated 6 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆25Updated 4 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated 3 weeks ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆56Updated 2 weeks ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆25Updated 5 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• grimme-lab / DRACO
  Dynamic Radii Adjustment for COntinuum Solvation
  ☆17Updated 4 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆64Updated 10 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆82Updated 3 years ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆29Updated 5 years ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆21Updated 3 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆78Updated 2 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆84Updated 5 years ago
• qcscine / chemoton
  ☆54Updated 3 months ago
• OMaraLab / polyconstruct
  A Python library for constructing polymer topologies and coordinates
  ☆18Updated 3 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆64Updated last month
• uiocompcat / tmQM
  tmQM dataset files
  ☆61Updated 9 months ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆23Updated 3 years ago