-
-
trieste Public
Forked from secondmind-labs/triesteA Bayesian optimization toolbox built on TensorFlow
Python Apache License 2.0 UpdatedOct 27, 2023 -
atlas Public
Forked from aspuru-guzik-group/atlasA brain for self-driving laboratories
Python MIT License UpdatedOct 5, 2023 -
The script that will be used in ML-guided adaptive parameterization
Jupyter Notebook UpdatedSep 1, 2023 -
tips-and-tricks Public
Forked from hklem/tips-and-tricksThings I've found helpful during the course of my scientific career.
UpdatedFeb 13, 2023 -
pso-ann Public
Forked from kuhess/pso-annParticle Swarm Optimization (PSO) to optimize Artificial Neural Network (ANN)
Python UpdatedNov 21, 2022 -
IR-Spectra Public
Forked from dspoel/IR-SpectraCode and examples to compute IR spectra from normal mode analysis
Jupyter Notebook UpdatedJul 28, 2022 -
-
-
QUIP Public
Forked from libAtoms/QUIPlibAtoms/QUIP molecular dynamics framework: https://www.libatoms.org
Fortran UpdatedDec 13, 2021 -
-
-
-
deepmd-kit Public
Forked from deepmodeling/deepmd-kitA deep learning package for many-body potential energy representation and molecular dynamics
C++ GNU Lesser General Public License v3.0 UpdatedDec 10, 2021 -
cgnet Public
Forked from coarse-graining/cgnetlearning coarse-grained force fields
Python BSD 3-Clause "New" or "Revised" License UpdatedNov 30, 2021 -
torchani Public
Forked from aiqm/torchaniAccurate Neural Network Potential on PyTorch
Python MIT License UpdatedNov 20, 2021 -
Training Public
Forked from MobleyLab/TrainingLab policies, training, style guides, etc.
MIT License UpdatedNov 17, 2021 -
PhysNet Public
Forked from MMunibas/PhysNetCode for training PhysNet models
Python MIT License UpdatedDec 7, 2020 -
Oligomerization-State_and_Contact-Map Public
Forked from strodel-group/Oligomerization-State_and_Contact-Map -
Pymol-script-repo Public
Forked from ghwei-fudan/Pymol-script-repoCollected scripts for Pymol
Python UpdatedMar 18, 2015
{{ message }}