XPaiNN models trained on QM9, SPICE, and SPICE-v2
Description
XequiNet-0.3 is the version of the publication. The repository is available at https://github.com/X1X1010/XequiNet/tree/v0.3.6
QM9: Contains XPaiNN models and configuration files trained on the QM9 dataset, including Δ-learning models for properties such as U0
, U
, H
, and G
. It also includes an HDF5 dataset of QM9.
SPICE: Contains the general organic molecular force field model trained on SPICE dataset.
-
xpainn-spice.pt
: Parameter file of the direct-learning model. (Å, eV)xpainn-spice.jit
: JIT scripted file of the direct-learning model. (Bohr, Hartree)xpainn@xtb-spice.pt
: Parameter file of the Δ-learning model. (Å, eV)xpainn@xtb-spice.jit
: JIT scripted file of the Δ-learning model. (Bohr, Hartree)
ROT34: Contains xyz structures in ROT34 dataset.
-
ROT34.xyz
: Standard structures given by the original publication, https://doi.org/10.1002/jcc.23649.rot34_wb97m-d3bj_def2-tzvppd.xyz
: Structures optimized by ωB97M-D3(BJ)/def2-TZVPPD.rot34_xpainn.xyz
: Structures optimized by XPaiNN model trained on SPICE.rot34_xpainn@xtb.xyz
: Structures optimized by XPaiNN@xTB Δ-learning model trained on SPICE.
XequiNet-1.2 is the newer version, whose repository is available at https://github.com/X1X1010/XequiNet
SPICE: Contains the models from XequiNet-0.3 but compatible with newer code version. It also contains model trained on SPICE-v2 dataset with net charge embedding.
-
xpainn-spice-v1.pt
: Parameter file of the direct-learning model training on SPICE-v1. (Å, eV)xpainn-spice-v1.jit
: JIT scripted file of the direct-learning model training on SPICE-v1. (Å, eV)xpainn@xtb-spice-v1.pt
: Parameter file of the Δ-learning model on SPICE-v1. (Å, eV)xpainn@xtb-spice-v1.jit
: JIT scripted file of the Δ-learning model on SPICE-v1. (Å, eV)xpainn-spice-v2.pt
: Parameter file of model training on SPICE-v2, including net charge. (Å, eV)xpainn-spice-v2.pt
: JIT scripted file of model training on SPICE-v2, including net charge. (Å, eV)xpainn-spice-v2-dipole.pt
: Parameter file of model training on dipole moment label from SPICE-v2, including net charge. (Å, Debye)xpainn-spice-v2-dipole.jit
: JIT scripted file of model training on dipole moment label from SPICE-v2, including net charege. (Å, e*Å)xpainn-spice-v2-dipole.pt
: Parameter file of model based onxpainn-spice-v2-dipole.pt
with an extra head for fitting atomic wise MBIS charges from SPCIE-v2. (Å, eV, e)
Please cite:
Files
XequiNet-0.3.zip
Files
(2.3 GB)
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Additional details
Dates
- Available
-
2025-01-17
Software
- Repository URL
- https://github.com/X1X1010/XequiNet
- Programming language
- Python