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) | 5.603 | 15.353 | 6.252 | 90.00 | 96.09 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 5.618 | 15.367 | 6.219 | 90.00 | 95.96 | 90.00 | -373.413 eV | 0.16% | Download CIF |
| MACE-OFF | P21 (4) | 5.463 | 15.029 | 6.123 | 90.00 | 96.05 | 90.00 | -43543.113 kJ/mol | 1.11% | Download CIF |
| UMA | P21 (4) | 5.582 | 15.301 | 6.216 | 90.00 | 96.12 | 90.00 | -371.495 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 5.578 | 15.842 | 6.065 | 90.00 | 93.55 | 90.00 | -373.440 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.341 | 15.457 | 5.989 | 90.00 | 93.65 | 90.00 | -43543.096 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21 (4) | 5.519 | 16.159 | 5.923 | 90.00 | 92.16 | 90.00 | -371.463 eV | 2.37% | 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.