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 | P-1 (2) | 8.281 | 9.402 | 12.385 | 71.99 | 87.24 | 75.19 | - | - | Download CIF |
| MACE | P-1 (2) | 8.142 | 9.282 | 12.197 | 72.20 | 87.02 | 75.87 | -617.488 eV | 0.85% | Download CIF |
| MACE-OFF | P-1 (2) | 8.157 | 9.111 | 12.097 | 70.20 | 86.61 | 73.64 | -62555.821 kJ/mol | 1.52% | Download CIF |
| UMA Best | P-1 (2) | 8.254 | 9.367 | 12.348 | 71.88 | 87.23 | 75.11 | -614.739 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.110 | 9.233 | 11.946 | 72.52 | 86.63 | 81.69 | -617.380 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.113 | 9.155 | 12.033 | 69.96 | 87.69 | 78.11 | -62555.774 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.245 | 9.348 | 12.191 | 70.19 | 87.88 | 78.60 | -614.674 eV | 0.97% | 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.