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) | 9.627 | 14.128 | 5.994 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 9.698 | 14.517 | 6.141 | 90.00 | 90.00 | 90.00 | -492.733 eV | 0.99% | Download CIF |
| MACE-OFF | Pnma (62) | 9.563 | 13.784 | 5.841 | 90.00 | 90.00 | 90.00 | -102051.537 kJ/mol | 0.94% | Download CIF |
| UMA Best | Pnma (62) | 9.844 | 14.305 | 6.086 | 90.00 | 90.00 | 90.00 | -491.789 eV | 0.84% | Download CIF |
| GAFF+MACE | Pnma (62) | 10.820 | 13.926 | 5.439 | 90.00 | 90.00 | 90.00 | -492.524 eV | 3.85% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 9.510 | 13.856 | 5.827 | 90.00 | 90.00 | 90.00 | -102051.458 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | Pnma (62) | 9.891 | 14.445 | 6.020 | 90.00 | 90.00 | 90.00 | -491.630 eV | 0.90% | 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.