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) | 10.509 | 10.763 | 13.146 | 90.00 | 107.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.513 | 9.956 | 13.239 | 90.00 | 96.76 | 90.00 | -960.506 eV | 2.35% | Download CIF |
| MACE-OFF | P21/c (14) | 10.208 | 10.621 | 12.822 | 90.00 | 107.69 | 90.00 | -103539.264 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 10.467 | 10.725 | 13.102 | 90.00 | 107.31 | 90.00 | -955.190 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.079 | 9.567 | 13.148 | 90.00 | 96.79 | 90.00 | -960.505 eV | 3.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.840 | 9.240 | 13.364 | 90.00 | 99.35 | 90.00 | -103539.342 kJ/mol | 3.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.660 | 9.985 | 13.426 | 90.00 | 100.87 | 90.00 | -954.980 eV | 2.39% | 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.