Alternatives and similar repositories for Neural-Network-Models-for-Chemistry

Users that are interested in Neural-Network-Models-for-Chemistry are comparing it to the libraries listed below

• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆109Updated last month
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆117Updated 3 weeks ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆124Updated last week
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆148Updated 3 weeks ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆53Updated 2 weeks ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆104Updated this week
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆105Updated last month
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆106Updated 2 weeks ago
• BingqingCheng / cace
  ☆97Updated last week
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆73Updated 4 months ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆149Updated last year
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆193Updated 3 weeks ago
• duartegroup / autodE
  automated reaction profile generation
  ☆187Updated last month
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆66Updated 3 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆70Updated last year
• hjkgrp / molSimplify
  molSimplify code
  ☆195Updated last month
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆61Updated last month
• tblite / tblite
  Light-weight tight-binding framework
  ☆161Updated 2 months ago
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆60Updated 7 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆62Updated last week
• imagdau / aseMolec
  ☆30Updated last week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆84Updated 2 years ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆86Updated last year
• Andrew-S-Rosen / QMOF
  The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
  ☆150Updated 4 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆45Updated 8 months ago
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆59Updated 10 months ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆149Updated 3 weeks ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆78Updated 3 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆54Updated 6 months ago
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆273Updated 2 months ago