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) | 6.837 | 22.415 | 7.160 | 90.00 | 114.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.422 | 22.954 | 7.157 | 90.00 | 111.96 | 90.00 | -685.747 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 6.610 | 22.470 | 6.755 | 90.00 | 109.21 | 90.00 | -84538.604 kJ/mol | 2.00% | Download CIF |
| UMA Best | P21/c (14) | 6.843 | 22.438 | 7.162 | 90.00 | 114.26 | 90.00 | -682.316 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.365 | 22.762 | 7.164 | 90.00 | 109.50 | 90.00 | -685.675 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.731 | 21.962 | 6.775 | 90.00 | 109.67 | 90.00 | -84538.517 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.807 | 22.153 | 7.077 | 90.00 | 113.80 | 90.00 | -682.358 eV | 0.50% | 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.