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) | 12.141 | 13.154 | 12.965 | 90.00 | 113.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.202 | 13.184 | 12.534 | 90.00 | 113.22 | 90.00 | -1288.354 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 11.926 | 13.025 | 12.628 | 90.00 | 113.65 | 90.00 | -139771.339 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 12.143 | 13.159 | 12.968 | 90.00 | 113.26 | 90.00 | -1283.429 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.195 | 13.261 | 12.517 | 90.00 | 114.10 | 90.00 | -1288.347 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.002 | 13.193 | 12.567 | 90.00 | 114.83 | 90.00 | -139771.281 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.133 | 13.343 | 12.821 | 90.00 | 113.99 | 90.00 | -1283.379 eV | 0.50% | 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.