- Python 2.7
- NumPy (>=1.13.0)
- SciPy
git clone https://github.com/stefanch/sGDML.git
cd sGDML
git pull origin master
pip install -e .
sgdml_get.py dataset ethanol
sgdml all ethanol.npz 200 1000 5000
import numpy as np
from sgdml.predict import GDMLPredict
from sgdml.utils import io
r,_ = io.read_xyz('examples/geometries/ethanol.xyz') # 9 atoms
print r.shape # (1,27)
model = np.load('models/ethanol.npz')
gdml = GDMLPredict(model)
e,f = gdml.predict(r)
print e.shape # (1,)
print f.shape # (1,27)
-
[1] Chmiela, S., Tkatchenko, A., Sauceda, H. E., Poltavsky, Igor, Schütt, K. T., Müller, K.-R., Machine Learning of Accurate Energy-conserving Molecular Force Fields. Science Advances, 3(5), e1603015 (2017)
10.1126/sciadv.1603015 -
[2] Chmiela, S., Sauceda, H., Müller, K.-R., & Tkatchenko, A., Towards Exact Molecular Dynamics Simulations with Machine-Learned Force Fields. arXiv preprint, 1802.09238 (2018)
arXiv:1802.09238