DFTorch

DFTorch is a Density Functional Tight Binding (DFTB) implementation in PyTorch.

Installation

uv (recommended)

cd DFTorch
uv venv --python 3.11
uv pip install .

Run tests:

uv run pytest

pip

To install DFTorch, run:

pip install .

Requirements

• torch
• numpy
• scipy
• pandas

Usage

See experiments/1_tutorial.ipynb for examples.

Public API

Supported public imports:

from dftorch import (
    Constants,
    Structure,
    StructureBatch,
    ESDriver,
    ESDriverBatch,
    MDXL,
    MDXLBatch,
    MDXLOS,
)

All other modules are internal implementation details and may change.

Authors

M. Kulichenko, A.M.N. Niklasson