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) | 8.534 | 7.698 | 24.602 | 90.00 | 98.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.531 | 7.518 | 23.887 | 90.00 | 100.59 | 90.00 | -1071.518 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 8.341 | 7.506 | 23.493 | 90.00 | 99.16 | 90.00 | -108354.301 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 8.537 | 7.701 | 24.611 | 90.00 | 98.25 | 90.00 | -1067.234 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.587 | 7.423 | 23.682 | 90.00 | 100.55 | 90.00 | -1071.449 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.459 | 7.424 | 23.656 | 90.00 | 99.53 | 90.00 | -108354.237 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.583 | 7.520 | 24.151 | 90.00 | 99.06 | 90.00 | -1067.232 eV | 0.86% | 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.