Alternatives and similar repositories for aqml

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

• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated last week
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 2 months ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆26Updated 5 years ago
• atomistic-machine-learning / field_schnet
  ☆20Updated 3 years ago
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆11Updated 5 years ago
• zhenpengyao / Supramolecular_VAE
  ☆33Updated 5 years ago
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆18Updated last month
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆81Updated 4 years ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆52Updated last year
• theochem / grid
  Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
  ☆69Updated 2 months ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated this week
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆33Updated 3 years ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• felixplasser / qc_pymol
  Scripts for using pymol together with quantum chemistry programs
  ☆18Updated last year
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆21Updated 10 months ago
• selimsami / qforce
  ☆61Updated 2 months ago
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated 2 years ago
• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆15Updated 4 years ago
• atomistic-machine-learning / SchNOrb
  Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions
  ☆69Updated 6 years ago
• moleview / moleview
  MoleView: A Fast and lightweight plug-in for 3D molecular visualization
  ☆30Updated 7 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆25Updated 8 years ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated 2 months ago
• mir-group / nequip-input-files
  Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…
  ☆13Updated 2 months ago
• grimme-lab / CENSO
  CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
  ☆29Updated last week
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated 2 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 2 years ago
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆31Updated last month
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆21Updated 2 weeks ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆43Updated last week