Lists (4)
Stars
Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
A package for training and patching EMLE models, with routines for fitting LJ parameters.
PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integrated with ATAT and CALPHAD modeling. Includes tools for stru…
NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO
Kohn-Sham Python-based inversion Evaluation Software
Repository for data and figure generation used in "Distillation of atomistic foundation models across architectures and chemical domains"
dataset augmentation for atomistic machine learning
Advanced ASE Transition State Tools for ABACUS and Deep-Potential
Experimental and calculated small molecule hydration free energies
libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inverse design and representation learning.
Materials related to the 2024-2025 mini course on Probabilistic Models and Bayesian Methods at the Faculty of Finance at Kharazmi University
A molecular simulation package integrating MLFFs in MOFs for DAC
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
Retrosynthesis prediction for organic molecules with LocalRetro
Software associated with Automated Invention of MCRs paper
Transfrormation between Cartesian coordinates and redundant internal coordinates
Visualization of the reaction networks from Chemoton, including networks, energies, molecular models and profiles, based in Bokeh
A Python implementation of the direct MaxFlux method for transition state search
Supporting Information for the bond capacitor-inspired EEQ model (EEQ_{BC}) publication.
thfroitzheim / multicharge
Forked from grimme-lab/multichargeElectronegativity equilibration model for atomic partial charges
Universal cheminformatics toolkit, utilities and database search tools