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) | 10.042 | 6.453 | 27.040 | 90.00 | 99.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.895 | 6.631 | 26.066 | 90.00 | 98.63 | 90.00 | -1207.176 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 9.900 | 6.365 | 26.566 | 90.00 | 99.23 | 90.00 | -186007.872 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 10.134 | 6.527 | 27.287 | 90.00 | 99.07 | 90.00 | -1200.618 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.035 | 6.543 | 25.960 | 90.00 | 99.40 | 90.00 | -1206.478 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.847 | 6.429 | 26.195 | 90.00 | 100.52 | 90.00 | -186007.935 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.386 | 6.529 | 26.842 | 90.00 | 99.19 | 90.00 | -1199.604 eV | 0.89% | 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.