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) | 6.244 | 17.372 | 11.646 | 90.00 | 100.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.052 | 17.151 | 11.878 | 90.00 | 102.07 | 90.00 | -852.311 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 6.025 | 15.923 | 11.947 | 90.00 | 99.62 | 90.00 | -85170.718 kJ/mol | 2.50% | Download CIF |
| UMA Best | P21/c (14) | 6.159 | 17.091 | 11.550 | 90.00 | 100.32 | 90.00 | -849.195 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.831 | 17.291 | 12.442 | 90.00 | 103.61 | 90.00 | -852.250 eV | 2.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.919 | 16.023 | 12.282 | 90.00 | 100.33 | 90.00 | -85170.599 kJ/mol | 3.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.915 | 17.235 | 12.191 | 90.00 | 102.01 | 90.00 | -848.890 eV | 1.92% | 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.