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) | 6.120 | 5.080 | 18.870 | 90.00 | 95.55 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.839 | 5.437 | 18.178 | 90.00 | 94.48 | 90.00 | -379.448 eV | 2.65% | Download CIF |
| MACE-OFF | P21 (4) | 5.434 | 5.045 | 17.955 | 90.00 | 96.29 | 90.00 | -44985.023 kJ/mol | 2.86% | Download CIF |
| UMA | P21 (4) | 4.186 | 5.061 | 19.261 | 90.00 | 95.81 | 90.00 | -285.330 eV | 5.70% | Download CIF |
| GAFF+MACE | P21 (4) | 5.809 | 5.452 | 18.216 | 90.00 | 93.97 | 90.00 | -379.451 eV | 2.79% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.802 | 5.127 | 18.275 | 90.00 | 92.67 | 90.00 | -45346.703 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA Best | P21 (4) | 6.089 | 5.081 | 18.802 | 90.00 | 95.83 | 90.00 | -378.089 eV | 0.18% | 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.