Alternatives and similar repositories for phoenics

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

• aspuru-guzik-group / gryffin
  ☆58Updated 2 years ago
• aspuru-guzik-group / olympus
  Olympus: a benchmarking framework for noisy optimization and experiment planning
  ☆87Updated 10 months ago
• aspuru-guzik-group / ChemOS
  ☆63Updated 3 years ago
• isayev / ANI1_dataset
  A data set of 20 million calculated off-equilibrium conformations for organic molecules
  ☆99Updated 3 years ago
• markovmodel / deeptime
  Deep learning meets molecular dynamics.
  ☆185Updated 6 years ago
• atomistic-machine-learning / SchNOrb
  Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions
  ☆70Updated 6 years ago
• muammar / ml4chem
  ML4Chem: Machine Learning for Chemistry and Materials
  ☆98Updated 9 months ago
• ulissigroup / amptorch
  AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
  ☆60Updated 2 years 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
  ☆55Updated this week
• stefanch / sGDML
  sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
  ☆155Updated 3 months ago
• proteneer / timemachine
  Differentiate all the things!
  ☆157Updated last week
• noegroup / paper_boltzmann_generators
  ☆89Updated 3 years ago
• diffqc / dqc
  Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
  ☆115Updated 3 years ago
• google / differentiable-atomistic-potentials
  Automatically differentiable atomistic potentials for molecular simulations
  ☆56Updated 7 years ago
• argonne-lcf / molan
  Data analytics for molecular solids melting points
  ☆31Updated 2 years ago
• atomistic-machine-learning / dtnn
  Deep Tensor Neural Network
  ☆77Updated 8 years ago
• mcocdawc / chemcoord
  A python module for manipulating cartesian and internal coordinates.
  ☆85Updated this week
• Open-Catalyst-Project / Open-Catalyst-Dataset
  Workflow for creating and analyzing the Open Catalyst Dataset
  ☆113Updated 8 months ago
• crcollins / molml
  A library to interface molecules and machine learning.
  ☆62Updated 6 years ago
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆224Updated last year
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆82Updated 4 years ago
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆50Updated last year
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 3 years ago
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆61Updated last year
• pele-python / pele
  Python energy landscape explorer
  ☆98Updated 6 years ago
• Teoroo-CMC / PiNN
  A Python library for building atomic neural networks
  ☆117Updated 5 months ago
• mdsunivie / deeperwin
  DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…
  ☆59Updated 5 months ago
• torchmd / mdgrad
  Pytorch differentiable molecular dynamics
  ☆180Updated 3 years ago
• lamalab-org / pyepal
  Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
  ☆41Updated 6 months ago