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 | C2/c (15) | 26.142 | 9.205 | 17.383 | 90.00 | 117.55 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.707 | 8.927 | 17.550 | 90.00 | 120.14 | 90.00 | -2396.151 eV | 1.18% | Download CIF |
| MACE-OFF | C2/c (15) | 25.488 | 9.070 | 17.288 | 90.00 | 117.85 | 90.00 | -314829.454 kJ/mol | 0.78% | Download CIF |
| UMA Best | C2/c (15) | 25.894 | 9.238 | 17.411 | 90.00 | 117.98 | 90.00 | -2385.800 eV | 0.28% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.454 | 8.925 | 17.549 | 90.00 | 119.79 | 90.00 | -2396.139 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.271 | 9.122 | 16.711 | 90.00 | 117.52 | 90.00 | -314829.726 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.640 | 9.235 | 17.171 | 90.00 | 117.89 | 90.00 | -2385.572 eV | 0.61% | 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.