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) | 8.103 | 10.431 | 10.473 | 67.93 | 76.58 | 71.72 | - | - | Download CIF |
| MACE | P-1 (2) | 8.126 | 10.383 | 10.458 | 67.76 | 76.15 | 71.95 | -530.965 eV | 0.23% | Download CIF |
| MACE-OFF | P-1 (2) | 7.748 | 9.185 | 9.795 | 68.11 | 68.97 | 77.18 | -50347.143 kJ/mol | 5.02% | Download CIF |
| UMA Best | P-1 (2) | 8.101 | 10.423 | 10.468 | 67.93 | 76.53 | 71.73 | -529.453 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.281 | 10.388 | 10.561 | 66.62 | 75.01 | 71.04 | -530.956 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.859 | 10.275 | 10.332 | 67.52 | 71.78 | 78.18 | -51021.499 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.097 | 10.456 | 10.506 | 67.22 | 76.69 | 71.28 | -529.387 eV | 0.22% | 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.