ML-density

SA-GPR model for electron density

Used in:

• https://doi.org/10.1063/5.0033326
• https://doi.org/10.1021/acs.jpclett.1c01425
• https://doi.org/10.1063/5.0055393

Based on:

• https://doi.org/10.1021/acscentsci.8b00551
• https://doi.org/10.1039/C9SC02696G

Installation

git clone https://github.com/lcmd-epfl/ml-density/
cd ml-density/
git checkout use-rascaline-ps

Environment

• install cargo
• install MPI and OpenMP
• use environment.yml or

conda create -n ml-density python=3.11
conda activate ml-density
conda install pip=25.1.1
conda install numpy=1.23
conda install scipy=1.10
conda install numba=0.60.0
pip install mpi4py==3.1.4 ase==3.22 wigners==0.3
pip install metatensor-core==0.1.14
pip install git+https://github.com/metatensor/featomic.git@4968429ece4f5fc7935047d0c2e813cac21018ab

Build

If planning to use the C library:

make -C src/clibs

Usage

in progress... see sidechains_examples/ and sbatch_examples

TODO

• improve readme
• add tests
• replace print_progress by tqdm
• ? add rho-predictor as a dependency
• fix OMP