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 | Pc (7) | 4.694 | 22.389 | 15.890 | 90.00 | 100.25 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 4.885 | 21.417 | 15.597 | 90.00 | 99.02 | 90.00 | -1127.590 eV | 1.82% | Download CIF |
| MACE-OFF | Pc (7) | 4.682 | 21.830 | 15.538 | 90.00 | 100.67 | 90.00 | -142112.180 kJ/mol | 0.87% | Download CIF |
| UMA Best | Pc (7) | 4.696 | 22.398 | 15.895 | 90.00 | 100.25 | 90.00 | -1126.925 eV | 0.02% | Download CIF |
| GAFF+MACE | Pc (7) | 4.935 | 21.332 | 15.452 | 90.00 | 99.57 | 90.00 | -1127.560 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 4.692 | 21.955 | 15.429 | 90.00 | 100.30 | 90.00 | -142112.148 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | Pc (7) | 4.737 | 22.551 | 15.599 | 90.00 | 99.71 | 90.00 | -1126.908 eV | 0.63% | 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.