HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 5.914 | 19.166 | 12.227 | 90.00 | 117.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.765 | 19.463 | 11.709 | 90.00 | 119.19 | 90.00 | -880.924 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 5.733 | 18.827 | 11.808 | 90.00 | 116.12 | 90.00 | -79557.620 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 5.890 | 19.144 | 12.153 | 90.00 | 117.13 | 90.00 | -877.678 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.798 | 19.328 | 11.900 | 90.00 | 118.41 | 90.00 | -880.761 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.756 | 18.885 | 11.826 | 90.00 | 116.30 | 90.00 | -79557.561 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.909 | 19.131 | 12.103 | 90.00 | 116.88 | 90.00 | -877.648 eV | 0.23% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.