Alternatives and similar repositories for molan

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

• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆61Updated last year
• uiocompcat / tmQM
  tmQM dataset files
  ☆60Updated 8 months ago
• isayev / COMP6
  COMP6 Benchmark dataset for ML potentials
  ☆40Updated 7 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆70Updated this week
• atomistic-machine-learning / SchNOrb
  Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions
  ☆69Updated 6 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated last year
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆80Updated 3 years ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Updated 5 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆84Updated 5 years ago
• weiHelloWorld / accelerated_sampling_with_autoencoder
  Accelerated sampling framework with autoencoder-based method
  ☆23Updated 6 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆65Updated 2 months ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆21Updated 3 years ago
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆33Updated this week
• qcscine / chemoton
  ☆54Updated 2 months ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 3 years ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆53Updated last year
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 5 months ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆27Updated 2 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆65Updated last year
• FeNNol-tools / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆64Updated last week
• zhenpengyao / Supramolecular_VAE
  ☆34Updated 2 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆65Updated last month
• samplchallenges / SAMPL7
  Challenge details, inputs, and results for the SAMPL7 series of challenges
  ☆47Updated 4 years ago
• atomistic-machine-learning / field_schnet
  ☆21Updated 3 years ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆19Updated 3 years ago