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) | 16.539 | 8.274 | 21.644 | 90.00 | 127.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.414 | 8.158 | 21.569 | 90.00 | 130.18 | 90.00 | -1587.795 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 16.361 | 8.186 | 21.423 | 90.00 | 127.97 | 90.00 | -190528.647 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 16.546 | 8.277 | 21.652 | 90.00 | 127.69 | 90.00 | -1581.744 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.444 | 8.163 | 21.898 | 90.00 | 131.50 | 90.00 | -1587.840 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.359 | 8.204 | 21.178 | 90.00 | 127.45 | 90.00 | -190528.647 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.511 | 8.488 | 20.650 | 90.00 | 125.63 | 90.00 | -1581.445 eV | 1.41% | 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.