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 | P21 (4) | 12.069 | 11.302 | 12.235 | 90.00 | 117.59 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.602 | 11.592 | 12.178 | 90.00 | 117.77 | 90.00 | -976.162 eV | 1.17% | Download CIF |
| MACE-OFF Best | P21 (4) | 12.094 | 11.222 | 12.255 | 90.00 | 117.79 | 90.00 | -150372.621 kJ/mol | 0.20% | Download CIF |
| UMA | P21 (4) | 12.108 | 11.480 | 12.266 | 90.00 | 117.72 | 90.00 | -970.716 eV | 0.37% | Download CIF |
| GAFF+MACE | P21 (4) | 11.262 | 11.498 | 12.317 | 90.00 | 115.98 | 90.00 | -976.276 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.671 | 11.049 | 12.578 | 90.00 | 117.50 | 90.00 | -150372.601 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21 (4) | 11.776 | 11.282 | 12.707 | 90.00 | 116.83 | 90.00 | -970.488 eV | 1.15% | 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.