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) | 7.676 | 11.586 | 12.707 | 84.12 | 86.01 | 80.14 | - | - | Download CIF |
| MACE | P-1 (2) | 7.535 | 11.563 | 12.547 | 83.69 | 87.15 | 79.78 | -726.048 eV | 0.73% | Download CIF |
| MACE-OFF | P-1 (2) | 7.833 | 11.445 | 11.574 | 95.44 | 98.15 | 90.53 | -102397.484 kJ/mol | 5.16% | Download CIF |
| UMA Best | P-1 (2) | 7.678 | 11.586 | 12.713 | 84.12 | 86.03 | 80.14 | -727.078 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.575 | 11.560 | 12.537 | 82.50 | 87.42 | 77.81 | -726.049 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.089 | 11.267 | 11.542 | 96.00 | 98.73 | 91.20 | -102397.475 kJ/mol | 6.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.972 | 11.498 | 12.077 | 81.72 | 88.56 | 77.43 | -727.087 eV | 2.30% | 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.