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) | 9.295 | 11.401 | 15.107 | 90.00 | 116.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.477 | 10.979 | 14.063 | 90.00 | 115.18 | 90.00 | -964.253 eV | 2.21% | Download CIF |
| MACE-OFF | P21/c (14) | 9.098 | 11.091 | 14.775 | 90.00 | 115.73 | 90.00 | -91466.731 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 9.297 | 11.403 | 15.111 | 90.00 | 116.42 | 90.00 | -961.231 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.450 | 10.915 | 14.198 | 90.00 | 115.23 | 90.00 | -964.146 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.190 | 10.957 | 14.946 | 90.00 | 115.51 | 90.00 | -91466.674 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.284 | 11.214 | 15.110 | 90.00 | 115.55 | 90.00 | -961.129 eV | 0.38% | 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.