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) | 7.422 | 13.253 | 6.156 | 90.00 | 103.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.335 | 13.014 | 5.917 | 90.00 | 101.77 | 90.00 | -422.223 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 7.108 | 13.120 | 6.051 | 90.00 | 103.36 | 90.00 | -59523.831 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 7.442 | 13.319 | 6.152 | 90.00 | 103.35 | 90.00 | -420.364 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.396 | 12.903 | 5.861 | 90.00 | 100.68 | 90.00 | -422.201 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.204 | 13.044 | 6.013 | 90.00 | 103.24 | 90.00 | -59523.794 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.596 | 13.280 | 6.057 | 90.00 | 101.22 | 90.00 | -420.268 eV | 0.89% | 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.