Alternatives and similar repositories for FL_ChemTS

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

• rinikerlab / Physical_Chemistry_Practicum-Molecular_Dynamics_Simulations
  This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…
  ☆11Updated last month
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆20Updated 10 months ago
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆15Updated 4 years ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 6 years ago
• ciankingston / mordred_descriptors
  ☆11Updated 3 years ago
• RodrigoAVargasHdz / huxel_molecule_desing
  Hückel model + JAX
  ☆12Updated 2 years ago
• qcdb / qcdb
  quantum chemistry common driver and databases
  ☆17Updated 2 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆17Updated 3 years ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆26Updated 2 years ago
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆16Updated 4 months ago
• arhamshah / SolubilityPrediction
  A web based application predicts water solubility of any given chemical compound known or unknown
  ☆11Updated 3 years ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆30Updated 11 months ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• coleygroup / QM-augmented_GNN
  ☆19Updated 2 years ago
• duaibeom-zz / MolFinder
  ☆17Updated 4 years ago
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆35Updated last year
• ChenGiuseppe / PyMM
  A Python program for QM/MM Simulations based on the Perturbed Matrix Method
  ☆25Updated last year
• CCPBioSim / CCP5_Simulation_of_BioMolecules
  ☆14Updated 11 months ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆36Updated 2 weeks ago
• SqrtNegInf / SMARTS
  SMARTS: 'regular expressions' for chemical structures
  ☆20Updated 7 years ago
• Frank-LIU-520 / DeepMoleNet
  Deep learning for molecules quantum chemistry properties prediction
  ☆41Updated 4 years ago
• qcscine / puffin
  ☆12Updated 10 months ago
• lijikun / orca-linux-deployment
  Scripts and instructions for deploying ORCA quantum chemistry program on Linux.
  ☆17Updated 9 months ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆38Updated 2 months ago
• m-gallegos / NNAIMGUI
  This repository gathers the NNAIMGUI code along with some instructions and readme files.
  ☆9Updated last year
• tsudalab / TSMD
  Tree Search Molecular Dynamics Simulation
  ☆10Updated 5 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year