smparker / molecular-blender

Related projects ⓘ

Alternatives and complementary repositories for molecular-blender

• beautiful-atoms / beautiful-atoms
  Python module for drawing and rendering beautiful atoms and molecules using Blender.
  ☆143Updated last month
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆36Updated 4 months ago
• grimme-lab / stda
  stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
  ☆31Updated last year
• scotthartley / blmol
  A script for importing molecular geometries into Blender
  ☆32Updated 2 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 3 months ago
• superstar54 / blase
  Python module for drawing and rendering ASE (Atomic Simulation Environment) atoms and molecules objects using blender.
  ☆15Updated 2 years ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆32Updated 2 years ago
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆29Updated 5 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆45Updated 9 months ago
• ifilot / pyqint
  Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
  ☆25Updated 2 months ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆16Updated 2 years ago
• lcmd-epfl / cell2mol
  ☆24Updated this week
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆16Updated last month
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆52Updated 8 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆40Updated last month
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆41Updated 2 years ago
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆39Updated 2 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆29Updated last year
• TinkerTools / poltype2
  Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA
  ☆41Updated last week
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆35Updated this week
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆33Updated 3 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆53Updated last year
• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆21Updated 4 months ago
• velocirobbie / make-graphitics
  ☆39Updated 4 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆61Updated 2 weeks ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆19Updated 3 years ago
• qmcurrents / gimic
  Gauge-including magnetically induced currents.
  ☆28Updated 11 months ago
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆15Updated 3 weeks ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆31Updated 2 months ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆34Updated 2 weeks ago