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) | 15.488 | 6.072 | 10.030 | 90.00 | 99.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.428 | 6.050 | 9.809 | 90.00 | 99.67 | 90.00 | -558.655 eV | 0.52% | Download CIF |
| MACE-OFF | P21/c (14) | 15.519 | 5.865 | 9.774 | 90.00 | 100.34 | 90.00 | -82034.851 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 15.517 | 6.090 | 10.057 | 90.00 | 99.47 | 90.00 | -554.824 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.367 | 5.786 | 10.104 | 90.00 | 99.13 | 90.00 | -558.664 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.977 | 5.483 | 10.320 | 90.00 | 98.11 | 90.00 | -82034.763 kJ/mol | 2.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.294 | 6.029 | 10.294 | 90.00 | 100.10 | 90.00 | -554.824 eV | 0.83% | 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.