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) | 7.337 | 8.228 | 14.457 | 90.00 | 96.85 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.225 | 8.022 | 14.236 | 90.00 | 95.88 | 90.00 | -591.667 eV | 1.02% | Download CIF |
| MACE-OFF | P21 (4) | 7.100 | 8.090 | 14.464 | 90.00 | 96.10 | 90.00 | -66532.137 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21 (4) | 7.339 | 8.233 | 14.472 | 90.00 | 96.85 | 90.00 | -589.565 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.008 | 8.155 | 14.030 | 90.00 | 94.50 | 90.00 | -591.706 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.837 | 8.167 | 14.420 | 90.00 | 98.05 | 90.00 | -66532.135 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21 (4) | 7.050 | 8.275 | 14.515 | 90.00 | 97.93 | 90.00 | -589.468 eV | 0.91% | 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.