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 | P212121 (19) | 5.641 | 14.065 | 30.189 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.580 | 13.527 | 29.449 | 90.00 | 90.00 | 90.00 | -1434.457 eV | 1.23% | Download CIF |
| MACE-OFF | P212121 (19) | 5.431 | 14.066 | 29.543 | 90.00 | 90.00 | 90.00 | -166349.225 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 5.640 | 14.160 | 30.001 | 90.00 | 90.00 | 90.00 | -1430.791 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.475 | 13.357 | 29.139 | 90.00 | 90.00 | 90.00 | -1434.724 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.438 | 13.412 | 29.241 | 90.00 | 90.00 | 90.00 | -166349.433 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.544 | 13.550 | 29.867 | 90.00 | 90.00 | 90.00 | -1430.615 eV | 1.07% | 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.