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) | 6.396 | 8.411 | 19.931 | 90.00 | 95.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.265 | 8.253 | 19.769 | 90.00 | 98.82 | 90.00 | -697.085 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 6.197 | 8.032 | 19.480 | 90.00 | 97.74 | 90.00 | -68419.181 kJ/mol | 1.86% | Download CIF |
| UMA Best | P21/c (14) | 6.379 | 8.401 | 19.918 | 90.00 | 95.63 | 90.00 | -693.000 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.279 | 8.261 | 19.254 | 90.00 | 99.30 | 90.00 | -696.966 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.325 | 8.498 | 18.493 | 90.00 | 100.96 | 90.00 | -68418.615 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.342 | 8.960 | 18.738 | 90.00 | 99.59 | 90.00 | -692.576 eV | 2.61% | 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.