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) | 7.280 | 17.283 | 9.227 | 90.00 | 104.70 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.995 | 16.741 | 9.148 | 90.00 | 105.07 | 90.00 | -727.124 eV | 1.35% | Download CIF |
| MACE-OFF | P21 (4) | 6.333 | 16.510 | 9.239 | 90.00 | 102.87 | 90.00 | -82251.272 kJ/mol | 3.11% | Download CIF |
| UMA Best | P21 (4) | 7.224 | 17.127 | 9.166 | 90.00 | 104.63 | 90.00 | -725.050 eV | 0.39% | Download CIF |
| GAFF+MACE | P21 (4) | 6.937 | 16.666 | 9.193 | 90.00 | 104.93 | 90.00 | -727.145 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.016 | 16.636 | 8.997 | 90.00 | 103.61 | 90.00 | -83233.900 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21 (4) | 7.187 | 17.149 | 9.145 | 90.00 | 104.05 | 90.00 | -725.008 eV | 0.55% | 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.