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) | 4.601 | 9.518 | 14.461 | 90.00 | 100.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.536 | 9.449 | 13.832 | 90.00 | 99.81 | 90.00 | -415.843 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 4.539 | 9.292 | 14.152 | 90.00 | 101.38 | 90.00 | -67159.314 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 4.601 | 9.574 | 14.320 | 90.00 | 100.18 | 90.00 | -412.126 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.442 | 9.677 | 13.752 | 90.00 | 97.68 | 90.00 | -415.846 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.828 | 8.651 | 13.909 | 90.00 | 105.24 | 90.00 | -67159.493 kJ/mol | 3.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.411 | 9.840 | 14.289 | 90.00 | 97.22 | 90.00 | -412.123 eV | 1.77% | 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.