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) | 8.070 | 6.511 | 35.008 | 90.00 | 92.98 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.030 | 6.351 | 34.223 | 90.00 | 91.63 | 90.00 | -1173.863 eV | 0.99% | Download CIF |
| MACE-OFF | P21 (4) | 7.980 | 6.315 | 34.117 | 90.00 | 92.03 | 90.00 | -143269.647 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21 (4) | 8.070 | 6.490 | 34.918 | 90.00 | 92.89 | 90.00 | -1170.414 eV | 0.11% | Download CIF |
| GAFF+MACE | P21 (4) | 8.048 | 6.263 | 34.088 | 90.00 | 91.48 | 90.00 | -1173.836 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.994 | 6.308 | 33.835 | 90.00 | 92.66 | 90.00 | -143269.583 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21 (4) | 8.181 | 6.344 | 34.266 | 90.00 | 92.12 | 90.00 | -1170.295 eV | 1.09% | 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.