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) | 8.688 | 5.116 | 7.720 | 90.00 | 103.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.033 | 5.142 | 8.224 | 90.00 | 107.20 | 90.00 | -215.355 eV | 2.17% | Download CIF |
| MACE-OFF | P21/c (14) | 8.639 | 4.880 | 7.610 | 90.00 | 103.69 | 90.00 | -42146.823 kJ/mol | 1.11% | Download CIF |
| UMA | P21/c (14) | 8.926 | 5.265 | 7.943 | 90.00 | 103.45 | 90.00 | -212.100 eV | 1.44% | Download CIF |
| GAFF+MACE | P21 (4) | 8.185 | 5.120 | 9.009 | 90.00 | 106.68 | 90.00 | -215.348 eV | 4.04% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 8.644 | 4.890 | 7.607 | 90.00 | 103.65 | 90.00 | -42146.822 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21 (4) | 7.914 | 5.255 | 9.011 | 90.00 | 103.80 | 90.00 | -212.077 eV | 4.74% | 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.