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 | Pnma (62) | 10.058 | 13.461 | 5.979 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 9.487 | 13.295 | 5.751 | 90.00 | 90.00 | 90.00 | -524.530 eV | 1.79% | Download CIF |
| MACE-OFF | Pnma (62) | 10.615 | 13.286 | 5.871 | 90.00 | 90.00 | 90.00 | -105812.705 kJ/mol | 1.44% | Download CIF |
| UMA Best | Pnma (62) | 10.178 | 13.680 | 6.098 | 90.00 | 90.00 | 90.00 | -519.025 eV | 0.80% | Download CIF |
| GAFF+MACE | Pnma (62) | 9.172 | 13.452 | 5.817 | 90.00 | 90.00 | 90.00 | -524.516 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 10.565 | 13.251 | 5.908 | 90.00 | 90.00 | 90.00 | -105812.702 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | Pnma (62) | 9.561 | 13.884 | 6.295 | 90.00 | 90.00 | 90.00 | -518.982 eV | 2.23% | 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.