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) | 4.612 | 16.953 | 7.433 | 90.00 | 100.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.719 | 16.816 | 7.493 | 90.00 | 102.74 | 90.00 | -416.053 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 4.584 | 16.850 | 7.270 | 90.00 | 99.53 | 90.00 | -64876.709 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 4.634 | 16.884 | 7.464 | 90.00 | 100.86 | 90.00 | -413.541 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.224 | 16.871 | 6.951 | 90.00 | 107.47 | 90.00 | -416.134 eV | 4.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.466 | 16.751 | 7.406 | 90.00 | 99.04 | 90.00 | -64876.676 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.633 | 16.771 | 7.568 | 90.00 | 101.45 | 90.00 | -413.538 eV | 0.63% | 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.