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) | 9.528 | 21.472 | 9.517 | 90.00 | 116.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.303 | 20.027 | 9.193 | 90.00 | 118.93 | 90.00 | -1120.531 eV | 2.28% | Download CIF |
| MACE-OFF | P21/c (14) | 9.335 | 20.822 | 9.324 | 90.00 | 116.19 | 90.00 | -124902.208 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 9.477 | 21.195 | 9.481 | 90.00 | 116.62 | 90.00 | -1110.150 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.309 | 20.002 | 9.121 | 90.00 | 117.43 | 90.00 | -1120.358 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.750 | 20.914 | 8.897 | 90.00 | 116.22 | 90.00 | -124902.096 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.728 | 21.128 | 9.130 | 90.00 | 115.93 | 90.00 | -1110.012 eV | 1.37% | 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.