Alternatives and similar repositories for ab-initio-thermodynamics-of-water:

Users that are interested in ab-initio-thermodynamics-of-water are comparing it to the libraries listed below

• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆56Updated 5 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆41Updated last month
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆73Updated last month
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆84Updated 3 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆15Updated 7 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆80Updated this week
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆64Updated last month
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 2 years ago
• cc-ats / mlp_tutorial
  ☆25Updated last year
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆46Updated 3 years ago
• zachglick / AP-Net
  AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
  ☆15Updated 4 years ago
• zhangylch / REANN
  ☆56Updated last month
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆46Updated 2 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆46Updated 5 months ago
• BingqingCheng / cace
  ☆56Updated this week
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆14Updated 2 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆68Updated 2 years ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆40Updated 7 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆28Updated 9 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities
  ☆32Updated this week
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆48Updated 8 months ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆23Updated 3 months ago
• zhaoqy1996 / YARP
  ☆39Updated 2 years ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆72Updated last year
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆33Updated 4 months ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆21Updated last year
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆40Updated 2 months ago
• selimsami / qforce
  ☆57Updated 2 months ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆22Updated 3 years ago