-
om-data Public
Forked from Open-Catalyst-Project/om-dataJupyter Notebook MIT License UpdatedMay 27, 2025 -
-
transport-analysis Public
Forked from MDAnalysis/transport-analysisA Python package to compute and analyze transport properties.
-
dxtb Public
Forked from grimme-lab/dxtbEfficient And Fully Differentiable Extended Tight-Binding
Python Apache License 2.0 UpdatedMar 31, 2025 -
FragNet Public
Forked from pnnl/FragNetA Graph Neural Network for molecular property prediction with four levels of Interpretability.
Python Other UpdatedMar 24, 2025 -
agents Public
Forked from tensorflow/agentsTF-Agents: A reliable, scalable and easy to use TensorFlow library for Contextual Bandits and Reinforcement Learning.
Python Apache License 2.0 UpdatedMar 12, 2025 -
HIF-standard Public
Forked from pszufe/HIF-standardHypergraph Exchange Format (HIF) definition and validator libraries
Jupyter Notebook MIT License UpdatedFeb 10, 2025 -
pyamg Public
Forked from pyamg/pyamgAlgebraic Multigrid Solvers in Python
Python MIT License UpdatedDec 5, 2024 -
topography-searcher Public
Forked from IBM/topography-searcherThis Python package is designed for mapping the solution space of machine learning models. An understanding of the organisation of the solution space can answer important questions about the reprod…
Python MIT License UpdatedDec 5, 2024 -
echem Public
Forked from kthpanor/echemeChem: Jupyter book on theoretical chemistry
Jupyter Notebook UpdatedDec 5, 2024 -
ThinkDSP Public
Forked from AllenDowney/ThinkDSPThink DSP: Digital Signal Processing in Python, by Allen B. Downey.
Jupyter Notebook UpdatedNov 15, 2024 -
autodE Public
Forked from duartegroup/autodEautomated reaction profile generation
Python MIT License UpdatedNov 7, 2024 -
scikit-fem Public
Forked from kinnala/scikit-femSimple finite element assemblers
Python BSD 3-Clause "New" or "Revised" License UpdatedOct 27, 2024 -
xtb_ase Public
Forked from Andrew-S-Rosen/xtb_aseA fully featured ASE calculator for xTB
Python BSD 3-Clause "New" or "Revised" License UpdatedOct 21, 2024 -
DMFF Public
Forked from deepmodeling/DMFFDMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
Python GNU Lesser General Public License v3.0 UpdatedOct 19, 2024 -
atomate2 Public
Forked from materialsproject/atomate2atomate2 is a library of computational materials science workflows
Python Other UpdatedSep 9, 2024 -
jdftx Public
Forked from shankar1729/jdftxJDFTx: software for joint density functional theory
C++ UpdatedAug 9, 2024 -
openmm-ml Public
Forked from openmm/openmm-mlHigh level API for using machine learning models in OpenMM simulations
Python Other UpdatedAug 6, 2024 -
VASPsol Public
Forked from henniggroup/VASPsolSolvation model for the plane wave DFT code VASP.
Fortran Other UpdatedJul 18, 2024 -
Clebsch-Gordan Public
Forked from JorgeG94/Clebsch-GordanSimple program to calculate the Clebsch-Gordan coefficients
Fortran GNU General Public License v3.0 UpdatedJul 18, 2024 -
rid-kit Public
Forked from deepmodeling/rid-kitReinforced dynamics
Python GNU Lesser General Public License v3.0 UpdatedJun 27, 2024 -
palettable Public
Forked from jiffyclub/palettableColor palettes for Python
Python Other UpdatedMay 22, 2024 -
ADMP Public
Forked from deepmodeling/ADMPAutomatic Differentiation Multipole Moment Molecular Forcefield
Python UpdatedApr 11, 2024 -
awesome-cheminformatics Public
Forked from hsiaoyi0504/awesome-cheminformaticsA curated list of Cheminformatics libraries and software.
UpdatedMar 15, 2024 -
-
rohithsrinivaas.github.io Public
Forked from academicpages/academicpages.github.ioGithub Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
-
adaptmesh Public
Forked from kinnala/adaptmeshMesh generation by the adaptive process
Python Other UpdatedDec 14, 2023 -
geometric-multigrid Public
Forked from nikolausrauch/geometric-multigridPython Notebook for a "geometric multigrid solver"
Jupyter Notebook MIT License UpdatedOct 24, 2023 -
emmet Public
Forked from materialsproject/emmetBe a master builder of databases of material properties. Avoid the Kragle.
Python Other UpdatedOct 21, 2023 -
streamlit-heroku Public archive
Streamlit+Heroku for Credit Approval Prediction
{{ message }}