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) | 8.379 | 10.390 | 13.813 | 71.47 | 77.11 | 78.67 | - | - | Download CIF |
| MACE | P-1 (2) | 8.235 | 10.220 | 13.622 | 71.16 | 77.46 | 78.09 | -752.232 eV | 0.90% | Download CIF |
| MACE-OFF | P-1 (2) | 8.190 | 10.181 | 13.597 | 70.85 | 76.45 | 78.67 | -74271.637 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 8.381 | 10.394 | 13.820 | 71.46 | 77.11 | 78.66 | -748.303 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.387 | 10.360 | 13.718 | 70.12 | 74.67 | 71.30 | -752.343 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.303 | 10.183 | 13.676 | 70.48 | 75.04 | 75.56 | -74271.628 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.395 | 10.506 | 13.935 | 70.86 | 74.79 | 74.95 | -748.273 eV | 0.98% | 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.