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) | 9.403 | 8.589 | 9.020 | 90.00 | 91.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.570 | 7.605 | 9.268 | 90.00 | 96.55 | 90.00 | -488.486 eV | 3.16% | Download CIF |
| MACE-OFF | P21/c (14) | 9.151 | 8.681 | 8.335 | 90.00 | 94.31 | 90.00 | -81380.661 kJ/mol | 2.18% | Download CIF |
| UMA Best | P21/c (14) | 9.423 | 8.667 | 9.034 | 90.00 | 91.54 | 90.00 | -484.863 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.808 | 9.296 | 8.493 | 90.00 | 94.92 | 90.00 | -488.275 eV | 3.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.893 | 10.226 | 7.518 | 90.00 | 96.86 | 90.00 | -81380.171 kJ/mol | 7.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.477 | 10.667 | 8.633 | 90.00 | 100.02 | 90.00 | -483.942 eV | 7.20% | 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.