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) | 9.267 | 10.583 | 20.075 | 90.00 | 116.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.094 | 10.305 | 19.465 | 90.00 | 116.04 | 90.00 | -1233.966 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 9.081 | 10.437 | 19.566 | 90.00 | 116.78 | 90.00 | -143106.841 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 9.268 | 10.586 | 20.080 | 90.00 | 116.54 | 90.00 | -1227.092 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.112 | 10.207 | 19.423 | 90.00 | 115.34 | 90.00 | -1233.967 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.129 | 10.323 | 19.761 | 90.00 | 116.16 | 90.00 | -143106.660 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.231 | 10.573 | 20.079 | 90.00 | 115.74 | 90.00 | -1226.945 eV | 0.16% | 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.