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 | Pbca (61) | 10.057 | 36.101 | 10.716 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.367 | 33.399 | 10.770 | 90.00 | 90.00 | 90.00 | -2456.510 eV | 1.84% | Download CIF |
| MACE-OFF | Pbca (61) | 10.080 | 34.822 | 10.537 | 90.00 | 90.00 | 90.00 | -370027.261 kJ/mol | 0.91% | Download CIF |
| UMA Best | Pbca (61) | 9.945 | 36.591 | 10.749 | 90.00 | 90.00 | 90.00 | -2446.855 eV | 0.46% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.740 | 32.471 | 10.759 | 90.00 | 90.00 | 90.00 | -2457.316 eV | 2.87% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.993 | 34.640 | 10.674 | 90.00 | 90.00 | 90.00 | -370027.644 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.879 | 36.152 | 11.111 | 90.00 | 90.00 | 90.00 | -2446.838 eV | 0.93% | 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.