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) | 5.526 | 14.101 | 23.951 | 90.00 | 97.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.660 | 13.909 | 22.282 | 90.00 | 98.34 | 90.00 | -1231.236 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 5.147 | 13.792 | 19.566 | 90.00 | 104.13 | 90.00 | -119423.787 kJ/mol | 5.14% | Download CIF |
| UMA Best | P21/c (14) | 5.489 | 14.146 | 23.339 | 90.00 | 99.67 | 90.00 | -1227.925 eV | 0.76% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.617 | 13.586 | 23.164 | 90.00 | 99.40 | 90.00 | -1231.092 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.413 | 13.809 | 23.162 | 90.00 | 100.96 | 90.00 | -121096.578 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.551 | 13.974 | 23.339 | 90.00 | 99.01 | 90.00 | -1227.871 eV | 0.76% | 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.