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) | 5.271 | 11.182 | 36.573 | 90.00 | 95.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.202 | 10.921 | 36.393 | 90.00 | 95.20 | 90.00 | -1396.873 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 5.258 | 11.152 | 36.265 | 90.00 | 94.92 | 90.00 | -189238.967 kJ/mol | 0.24% | Download CIF |
| UMA Best | P21/c (14) | 5.280 | 11.198 | 36.637 | 90.00 | 95.03 | 90.00 | -1391.354 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.010 | 10.985 | 37.523 | 90.00 | 95.53 | 90.00 | -1397.057 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.095 | 11.268 | 36.262 | 90.00 | 96.20 | 90.00 | -189238.808 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.976 | 11.397 | 38.242 | 90.00 | 95.85 | 90.00 | -1391.213 eV | 2.09% | 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.