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) | 6.359 | 10.145 | 18.713 | 90.00 | 91.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.277 | 9.517 | 18.948 | 90.00 | 90.80 | 90.00 | -804.200 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 6.245 | 9.903 | 18.415 | 90.00 | 92.98 | 90.00 | -82773.333 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 6.363 | 10.149 | 18.726 | 90.00 | 91.59 | 90.00 | -799.554 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.300 | 9.597 | 18.638 | 90.00 | 90.46 | 90.00 | -804.113 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.262 | 10.024 | 18.137 | 90.00 | 94.22 | 90.00 | -82773.284 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.285 | 10.138 | 18.290 | 90.00 | 93.75 | 90.00 | -799.514 eV | 0.78% | 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.