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) | 6.461 | 6.845 | 7.542 | 74.01 | 75.00 | 68.53 | - | - | Download CIF |
| MACE | P-1 (2) | 6.265 | 6.600 | 7.363 | 75.52 | 74.41 | 69.28 | -202.175 eV | 1.76% | Download CIF |
| MACE-OFF | P-1 (2) | 6.559 | 6.675 | 7.459 | 71.51 | 72.38 | 73.63 | -34692.050 kJ/mol | 1.80% | Download CIF |
| UMA Best | P-1 (2) | 6.461 | 6.901 | 7.541 | 73.87 | 75.36 | 69.14 | -199.958 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.261 | 6.315 | 7.285 | 76.95 | 85.16 | 81.48 | -201.390 eV | 4.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.284 | 6.500 | 7.278 | 85.82 | 77.98 | 79.91 | -34692.019 kJ/mol | 4.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.476 | 6.513 | 7.409 | 77.15 | 86.16 | 81.04 | -199.862 eV | 3.62% | 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.