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
  ☆113Updated this week
• BingqingCheng / cace
  ☆101Updated last week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆120Updated last month
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆153Updated last month
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆125Updated last month
• 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).
  ☆109Updated 2 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆110Updated 3 weeks ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆104Updated last week
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆197Updated this week
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆150Updated last year
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆54Updated last month
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆78Updated 5 months ago
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆63Updated 8 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆63Updated last week
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆71Updated last year
• hjkgrp / molSimplify
  molSimplify code
  ☆198Updated last week
• zhangylch / REANN
  ☆62Updated 10 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆61Updated last week
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆86Updated last year
• tobacco-mofs / tobacco_3.0
  ☆64Updated 4 years ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆67Updated 3 years ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆84Updated 2 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆48Updated 9 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆79Updated 3 years ago
• isayevlab / AIMNet2
  ☆150Updated last year
• imagdau / aseMolec
  ☆30Updated last month
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆126Updated 3 weeks ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• Isra3l / ligpargen
  ☆74Updated 10 months ago
• MarsalekGroup / aml
  A... M... L...
  ☆50Updated 3 years ago