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) | 8.163 | 7.965 | 11.050 | 90.00 | 95.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.072 | 8.627 | 9.310 | 90.00 | 96.87 | 90.00 | -467.747 eV | 4.35% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.191 | 7.996 | 11.024 | 90.00 | 96.14 | 90.00 | -64069.932 kJ/mol | 0.25% | Download CIF |
| UMA | P21/c (14) | 8.315 | 8.101 | 11.152 | 90.00 | 94.25 | 90.00 | -468.477 eV | 0.84% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.830 | 8.559 | 9.078 | 90.00 | 97.43 | 90.00 | -467.015 eV | 5.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.429 | 8.294 | 10.346 | 90.00 | 97.00 | 90.00 | -64069.969 kJ/mol | 2.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.121 | 8.277 | 11.323 | 90.00 | 91.86 | 90.00 | -468.470 eV | 1.46% | 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.