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 (4) | 12.425 | 9.766 | 14.235 | 90.00 | 99.09 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.049 | 9.493 | 14.005 | 90.00 | 102.03 | 90.00 | -1122.914 eV | 1.51% | Download CIF |
| MACE-OFF | P21 (4) | 12.283 | 9.725 | 14.086 | 90.00 | 99.75 | 90.00 | -136989.623 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21 (4) | 12.427 | 9.770 | 14.240 | 90.00 | 99.09 | 90.00 | -1117.207 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 12.055 | 9.500 | 13.977 | 90.00 | 102.32 | 90.00 | -1122.915 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.284 | 9.746 | 13.878 | 90.00 | 100.91 | 90.00 | -136989.664 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21 (4) | 12.379 | 9.838 | 14.117 | 90.00 | 100.22 | 90.00 | -1117.185 eV | 0.43% | 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.