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) | 5.880 | 8.923 | 18.480 | 90.00 | 100.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.641 | 8.484 | 16.616 | 90.00 | 101.49 | 90.00 | -604.306 eV | 4.78% | Download CIF |
| MACE-OFF | P21/c (14) | 5.769 | 8.903 | 18.226 | 90.00 | 99.39 | 90.00 | -104157.934 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 5.918 | 8.986 | 18.588 | 90.00 | 100.35 | 90.00 | -602.960 eV | 0.34% | Download CIF |
| GAFF+MACE | P21 (4) | 7.618 | 7.783 | 15.897 | 90.00 | 91.26 | 90.00 | -603.861 eV | 10.21% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.196 | 8.315 | 15.644 | 90.00 | 95.54 | 90.00 | -104157.627 kJ/mol | 7.85% | Download CIF |
| GAFF+UMA | P21 (4) | 7.420 | 8.540 | 15.734 | 90.00 | 98.60 | 90.00 | -602.608 eV | 7.70% | 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.