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 (4) | 7.133 | 8.778 | 9.833 | 90.00 | 107.87 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.035 | 8.792 | 9.770 | 90.00 | 107.61 | 90.00 | -394.242 eV | 0.38% | Download CIF |
| MACE-OFF | P21 (4) | 7.164 | 8.425 | 9.709 | 90.00 | 108.47 | 90.00 | -49655.091 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21 (4) | 7.138 | 8.780 | 9.845 | 90.00 | 107.95 | 90.00 | -392.684 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 8.246 | 7.955 | 9.315 | 90.00 | 103.42 | 90.00 | -394.045 eV | 5.46% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.884 | 8.230 | 9.357 | 90.00 | 110.18 | 90.00 | -49655.025 kJ/mol | 3.82% | Download CIF |
| GAFF+UMA | P21 (4) | 8.326 | 7.958 | 9.368 | 90.00 | 104.22 | 90.00 | -392.411 eV | 5.47% | 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.