jhrmnn

Computational chemistry & physics, electrons, deep learning

@microsoftBerlin, Germany

Pinned Repositories

deepqmc
Deep learning quantum Monte Carlo for electrons in real space
Language:Python327 22 4159
deepqmc
Deep learning quantum Monte Carlo for electrons in real space
Language:Python3 1 00
doi2bibtex
DOI to BibTeX converter
Language:Python62
fcompile
Fast Fortran build tool
Language:Python70
knitj
Alternative front-end to Jupyter kernels
Language:Python50 4 71
mona
Calculation framework
Language:Python13 6 60
pyberny
Molecular structure optimizer
Language:Python105 11 3121
xml2struct
Fast XML reader for Matlab
Language:C++6 3 01
libmbd
Many-body dispersion library
Language:Fortran50 2 3918

jhrmnn's Repositories

jhrmnn/pyberny
Molecular structure optimizer
Language:Python105 11 3121
jhrmnn/knitj
Alternative front-end to Jupyter kernels
Language:Python50 4 71
jhrmnn/mona
Calculation framework
Language:Python13 6 60
jhrmnn/xml2struct
Fast XML reader for Matlab
Language:C++6 3 01
jhrmnn/deepqmc
Deep learning quantum Monte Carlo for electrons in real space
Language:Python3 1 00
jhrmnn/mona-demo
Language:Python2 2 0
jhrmnn/covid
Language:Jupyter Notebook1 2 0
jhrmnn/dotfiles
Language:Shell1 2 0
jhrmnn/fanalyse
Static Fortran analyzer
Language:Python1
jhrmnn/fprettify
auto-formatter for modern fortran source code
Language:Python1 1 0
jhrmnn/pyfhiaims
Language:Python1
jhrmnn/bgflow
Boltzmann Generators and Normalizing Flows in PyTorch
Language:Jupyter Notebook1 0
jhrmnn/codehash
Hashing Python code
Language:Python2 0
jhrmnn/deeperwin
DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electron Schrödinger equation. DeepErwin supports weight-sharing when optimizing wave functions for multiple nuclear geometries and the usage of pre-trained neural network weights to accelerate optimization.
Language:Python0 0
jhrmnn/dissertation
Language:TeX2 0
jhrmnn/hydra
Hydra is a framework for elegantly configuring complex applications
Language:Python1 0
jhrmnn/i-pi
i-PI: a universal force engine
Language:Python2 0
jhrmnn/jhrmnn.github.io
Language:Python
jhrmnn/libmbd
Many-body dispersion library
Language:Fortran0 0
jhrmnn/pi-circuit
Language:Jupyter Notebook
jhrmnn/poetry
Python dependency management and packaging made easy.
Language:Python
jhrmnn/poetry-core
Poetry PEP 517 Build Backend & Core Utilities
Language:Python0 0
jhrmnn/pybudget
Language:Python
jhrmnn/pyscf
Python module for quantum chemistry
Language:Python2 0
jhrmnn/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
Language:Python1 0
jhrmnn/rsync-backup
Language:Python1 0
jhrmnn/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
Language:Python2 0
jhrmnn/sGDML
Reference implementation of the Symmetric Gradient Domain Machine Learning model
Language:Python
jhrmnn/texoutparse
Language:Python2 0
jhrmnn/torchcubicspline
Interpolating natural cubic splines. Includes batching, GPU support, support for missing values, evaluating derivatives of the spline, and backpropagation.
Language:Python