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Anders Steen Christensen's Projects

ambermini icon ambermini

A stripped-down set of just antechamber, sqm, and tleap.

amine-calc icon amine-calc

Program to estimate proton affinities for amines using machine learning

auto-ts icon auto-ts

Template-directed automatic generation of transition state structures.

basilea-beamer icon basilea-beamer

Latex Beamer Template for Presentations (University of Basel, Department of Mathematics and Computer Science)

beamer-gif icon beamer-gif

Example of how to embed gifs/videos into latex beamer

boss-representation icon boss-representation

Bags of spatial spectra (BOSS); a continuous, differentiable two- and three-body ML representation for molecules

camshift-phaistos icon camshift-phaistos

PHAISTOS module containing an implementation of the CamShift chemical shift predictor

cclib icon cclib

Parsers and algorithms for computational chemistry logfiles

charmm36 icon charmm36

CHARMM36/EEF1-SB force fields for PHAISTOS

charmm36-ml icon charmm36-ml

Machine-learning corrected CHARMM36-EEF1/SB implementation for PHAISTOS.

check-sdf icon check-sdf

Script to correct connectivity in SDF files via NBO calculations

codesnippets icon codesnippets

[Xcode] My beautiful Xcode Code Snippets. Please contribute!

cpe-source icon cpe-source

Chemical Potential Equalization // DFTB source code

cqmlwrapper icon cqmlwrapper

Personal test for a C wrapper for som dank fortran code yall

cs-proteins icon cs-proteins

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

dftb3-delta-machine icon dftb3-delta-machine

Simple Kernel Ridge Regression to calculate PBE0/def2-TZVP energies from DFTB3 calculation. Kernel is written in OpenMP parallel F90, yo.

dftbfit icon dftbfit

Framework for Bayesian inference of DFTB parameters using DFTB+.

dftd3-wrapper icon dftd3-wrapper

Wrapper for Stephan Grimme's DFT-D3 program (for easy interface to QM programs).

errorlearn icon errorlearn

ML implementation find errors in molecular-mechanics force fields and semi-empirical QM methods.

fep-ml icon fep-ml

Free-Energy Perturbation with FML

fitmndod icon fitmndod

BFGS fitter in PYTHON to fit MNDO/d parameters

flut icon flut

F90 implementation of loop-up a table

fml icon fml

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

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