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) | 13.796 | 8.545 | 16.418 | 90.00 | 123.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.563 | 9.307 | 17.403 | 90.00 | 125.37 | 90.00 | -839.972 eV | 4.15% | Download CIF |
| MACE-OFF | P21/c (14) | 13.804 | 7.000 | 17.403 | 90.00 | 125.76 | 90.00 | -127306.718 kJ/mol | 4.23% | Download CIF |
| UMA Best | P21/c (14) | 13.795 | 8.543 | 16.418 | 90.00 | 123.47 | 90.00 | -1145.056 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.620 | 8.421 | 16.248 | 90.00 | 123.30 | 90.00 | -1148.461 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.502 | 8.548 | 15.813 | 90.00 | 122.39 | 90.00 | -128318.998 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.774 | 8.526 | 16.281 | 90.00 | 123.22 | 90.00 | -1145.012 eV | 0.23% | 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.