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) | 7.736 | 11.373 | 10.370 | 90.00 | 93.05 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.542 | 11.540 | 10.375 | 90.00 | 99.38 | 90.00 | -635.784 eV | 1.26% | Download CIF |
| MACE-OFF | P21 (4) | 7.541 | 11.318 | 10.206 | 90.00 | 92.69 | 90.00 | -72764.355 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21 (4) | 7.740 | 11.383 | 10.374 | 90.00 | 93.04 | 90.00 | -631.092 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.447 | 11.758 | 9.989 | 90.00 | 99.47 | 90.00 | -635.685 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.927 | 10.933 | 10.129 | 90.00 | 92.49 | 90.00 | -72764.263 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21 (4) | 8.084 | 10.953 | 10.345 | 90.00 | 92.75 | 90.00 | -630.956 eV | 1.43% | 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.