larsbratholm Goto Github PK

ase_ml

atomorder

Maps atoms from reactants to products in a reaction.

benchmark_datasets

boltzmann_errors

boot-camps

champs_kaggle

Collection of code and data related to the CHAMPS kaggle competition

conformer_search

Generate possible conformations for small molecules for subsequent semi-empirical optimization.

constrained_md

Generate cp2k input files for constrained ab initio md

convert_pdb

Fixes wrong naming in pdb files, e.g. GLY HA2/3

cs-proteins

Data files for the Inferential Protein Structure Determination Using Chemical Shifts project

cs_prediction

Scripts to perform predictions with several empirical and qm-based chemical shift predictors

dalton-scripts

Useful (homemade) scripts for Dalton

ddr

Dynamics dimensionality reduction

dotfiles

My enviromental dotfiles

fml

Some optimized functions for machine learning, primarily written using OMP parallel F2PY wrappers and parallel MKL calls.

fns

High dimensionallty furthest neighbour search. Both exact and approximative.

fragbuilder

fragbuilder is a tool to create, setup and analyze QM calculations on peptides.

global_fchl

Example of creating global fchl19 representations

maps

Analysis of data for MAPS

maxent_example

merge_pdb

Merges single model pdb files into a pdb-trajectory

ml_clustering

Use descriptors in FML as a distance metric in clustering

ml_sk

mlpack

mlpack: a scalable C++ machine learning library --

molecular_vae

molstat

Molecular Statistics

mulliken_example

simple example of predicting mulliken charges with the atomic coulomb matrix descriptor on the gdb9 dataset

netavg

Network averaging scripts

nmr_analysis

Fitting probability distributions to various NMR ML predictions

nmr_ml