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/c (14) | 7.570 | 22.176 | 9.100 | 90.00 | 120.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.325 | 24.066 | 8.953 | 90.00 | 124.57 | 90.00 | -872.121 eV | 2.63% | Download CIF |
| MACE-OFF | P21/c (14) | 7.466 | 22.103 | 9.104 | 90.00 | 119.55 | 90.00 | -119419.519 kJ/mol | 0.35% | Download CIF |
| UMA Best | P21/c (14) | 7.628 | 22.317 | 9.090 | 90.00 | 119.98 | 90.00 | -867.005 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.325 | 23.793 | 8.979 | 90.00 | 124.21 | 90.00 | -872.107 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.667 | 21.300 | 9.162 | 90.00 | 119.41 | 90.00 | -119419.539 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.945 | 21.586 | 9.061 | 90.00 | 120.70 | 90.00 | -866.901 eV | 1.38% | 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.