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) | 12.527 | 5.283 | 18.418 | 90.00 | 96.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.178 | 5.413 | 18.155 | 90.00 | 95.31 | 90.00 | -839.214 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 12.410 | 5.316 | 17.135 | 90.00 | 98.83 | 90.00 | -105341.549 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 12.570 | 5.270 | 18.339 | 90.00 | 96.65 | 90.00 | -835.984 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.155 | 5.506 | 17.938 | 90.00 | 95.54 | 90.00 | -839.227 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.759 | 5.560 | 16.286 | 90.00 | 100.18 | 90.00 | -105341.549 kJ/mol | 3.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.728 | 5.423 | 17.595 | 90.00 | 98.11 | 90.00 | -835.970 eV | 1.60% | 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.