Alternatives and similar repositories for CountRings

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

• harharkh / sb_desc
  Calculation of the spherical Bessel descriptors for machine learning potentials.
  ☆9Updated 5 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 10 months ago
• 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…
  ☆42Updated 2 months ago
• brucefan1983 / GPUMD-Tutorials
  Tutorials related to GPUMD
  ☆19Updated 3 weeks ago
• iRASPA / RASPA3
  This software is a general purpose classical simulation package.
  ☆61Updated this week
• lanl / NEXMD
  ☆30Updated last year
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆51Updated 2 years ago
• libAtoms / GAP
  ☆41Updated 3 weeks ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆32Updated this week
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated last year
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆45Updated last week
• ICAMS / lammps-user-pace
  ☆29Updated 4 months ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆43Updated last week
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆18Updated 4 years ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆38Updated 3 weeks ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• JFurness1 / EnergyLeveller
  A python script to plot an energy level diagram from an input file.
  ☆28Updated 4 years ago
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆73Updated 3 months ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆36Updated this week
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆20Updated 6 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆61Updated 9 months ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆31Updated 2 years ago
• 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.
  ☆53Updated last year
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆35Updated last month
• m3g / Packmol.jl
  The future of Packmol
  ☆33Updated last week
• Iourarum / GOPY
  ☆27Updated 2 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated last year
• paduagroup / clandp
  Force field for ionic liquids
  ☆64Updated 9 months ago