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) | 5.004 | 5.957 | 39.827 | 90.00 | 91.96 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 4.992 | 5.924 | 39.714 | 90.00 | 92.19 | 90.00 | -764.463 eV | 0.20% | Download CIF |
| MACE-OFF | P21/c (14) | 5.098 | 5.976 | 39.026 | 90.00 | 93.86 | 90.00 | -121336.995 kJ/mol | 0.88% | Download CIF |
| UMA | P21/c (14) | 5.048 | 6.020 | 40.100 | 90.00 | 91.93 | 90.00 | -764.259 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.902 | 3.995 | 42.382 | 90.00 | 96.93 | 90.00 | -763.358 eV | 13.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.593 | 3.861 | 41.590 | 90.00 | 97.92 | 90.00 | -121336.815 kJ/mol | 15.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.332 | 4.074 | 43.733 | 90.00 | 99.41 | 90.00 | -763.774 eV | 15.35% | 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.