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) | 9.476 | 24.968 | 6.883 | 90.00 | 106.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.355 | 24.541 | 6.854 | 90.00 | 107.61 | 90.00 | -1133.737 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 9.038 | 24.449 | 7.044 | 90.00 | 106.14 | 90.00 | -144887.997 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 9.512 | 25.053 | 6.911 | 90.00 | 106.04 | 90.00 | -1125.628 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.329 | 24.017 | 7.000 | 90.00 | 108.01 | 90.00 | -1133.727 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.153 | 23.618 | 7.249 | 90.00 | 105.00 | 90.00 | -144887.945 kJ/mol | 2.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.519 | 23.566 | 7.399 | 90.00 | 104.80 | 90.00 | -1125.404 eV | 2.37% | 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.