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) | 9.357 | 6.200 | 12.559 | 90.00 | 93.93 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.054 | 5.851 | 12.261 | 90.00 | 91.31 | 90.00 | -527.246 eV | 2.12% | Download CIF |
| MACE-OFF | P21 (4) | 9.170 | 5.971 | 12.380 | 90.00 | 93.22 | 90.00 | -56211.725 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21 (4) | 9.352 | 6.197 | 12.553 | 90.00 | 93.92 | 90.00 | -523.958 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 9.123 | 5.884 | 12.229 | 90.00 | 90.11 | 90.00 | -527.220 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.269 | 6.006 | 12.457 | 90.00 | 92.21 | 90.00 | -56211.689 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21 (4) | 9.317 | 6.165 | 12.522 | 90.00 | 93.43 | 90.00 | -523.954 eV | 0.26% | 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.