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) | 3.770 | 15.159 | 10.123 | 90.00 | 106.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.713 | 15.016 | 9.870 | 90.00 | 105.74 | 90.00 | -367.102 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 3.890 | 15.117 | 10.060 | 90.00 | 112.44 | 90.00 | -51201.080 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 3.769 | 15.137 | 10.047 | 90.00 | 105.96 | 90.00 | -366.358 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.664 | 15.054 | 9.889 | 90.00 | 106.07 | 90.00 | -367.092 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.910 | 14.778 | 10.067 | 90.00 | 110.40 | 90.00 | -51201.057 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.731 | 15.131 | 10.200 | 90.00 | 110.20 | 90.00 | -366.303 eV | 0.70% | 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.