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 | P61 (169) | 5.022 | 5.022 | 61.373 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE Best | P61 (169) | 5.003 | 5.003 | 61.003 | 90.00 | 90.00 | 120.00 | -942.122 eV | 0.23% | Download CIF |
| MACE-OFF | P61 (169) | 4.992 | 4.992 | 60.969 | 90.00 | 90.00 | 120.00 | -133601.309 kJ/mol | 0.31% | Download CIF |
| UMA | P61 (169) | 4.988 | 4.988 | 61.097 | 90.00 | 90.00 | 120.00 | -942.036 eV | 0.30% | Download CIF |
| GAFF+MACE | P61 (169) | 5.173 | 5.173 | 58.716 | 90.00 | 90.00 | 120.00 | -941.743 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P61 (169) | 4.992 | 4.992 | 59.213 | 90.00 | 90.00 | 120.00 | -133601.301 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P61 (169) | 4.979 | 4.979 | 60.213 | 90.00 | 90.00 | 120.00 | -941.498 eV | 0.60% | 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.