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) | 10.181 | 11.227 | 10.481 | 90.00 | 115.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.919 | 10.952 | 10.266 | 90.00 | 116.32 | 90.00 | -705.043 eV | 1.30% | Download CIF |
| MACE-OFF | P21 (4) | 10.158 | 10.947 | 10.252 | 90.00 | 115.39 | 90.00 | -80132.137 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21 (4) | 10.148 | 11.168 | 10.425 | 90.00 | 114.99 | 90.00 | -701.898 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 10.086 | 10.781 | 10.270 | 90.00 | 117.22 | 90.00 | -705.017 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.212 | 10.769 | 10.266 | 90.00 | 117.69 | 90.00 | -80132.252 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21 (4) | 10.198 | 11.096 | 10.371 | 90.00 | 116.66 | 90.00 | -701.905 eV | 0.55% | 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.