Alternatives and similar repositories for Solution_for_Every_Gaussian_Error_Message:

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

• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆72Updated last year
• liyuanhe211 / Energy_Diagram_Plotter_CDXML
  A tool to create pixel-accurate energy diagrams as ChemDraw object
  ☆58Updated 2 weeks ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆58Updated 6 months ago
• Isra3l / ligpargen
  ☆61Updated last month
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆20Updated last year
• paduagroup / clandp
  Force field for ionic liquids
  ☆61Updated 6 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆77Updated last month
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆56Updated 5 months ago
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆50Updated last month
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆111Updated this week
• ricalmang / mechaSVG
  Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.
  ☆74Updated 3 years ago
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆65Updated this week
• thomasunderwood / ClayFF
  A GROMACS implementation of the ClayFF force field
  ☆32Updated 2 years ago
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆31Updated 3 weeks ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆71Updated 3 weeks ago
• Angel-Jia / dp-tutorial
  ☆16Updated 2 years ago
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆102Updated 2 weeks ago
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆157Updated 3 months ago
• giorginolab / vmd_density_profile
  Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.
  ☆36Updated last year
• tobacco-mofs / tobacco_3.0
  ☆50Updated 3 years ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆141Updated 5 months ago
• grimme-lab / xtb_docs
  ☆34Updated this week
• cc-ats / mlp_tutorial
  ☆26Updated last year
• MaginnGroup / PyLAT
  ☆106Updated 2 years ago
• yuxiangwang321 / DensityCalculator
  A TCL code for the calculation of mass/number density of a system.
  ☆16Updated 7 months ago
• zhaoqy1996 / YARP
  ☆41Updated 2 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆16Updated 8 months ago
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆14Updated 3 months ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆37Updated 4 years ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆55Updated 3 weeks ago