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 | P-1 (2) | 6.242 | 6.474 | 12.283 | 94.72 | 97.96 | 116.16 | - | - | Download CIF |
| MACE | P-1 (2) | 5.927 | 6.112 | 11.601 | 94.49 | 97.22 | 115.27 | -304.862 eV | 2.87% | Download CIF |
| MACE-OFF | P-1 (2) | 6.170 | 6.398 | 12.026 | 95.04 | 97.86 | 116.31 | -33237.588 kJ/mol | 0.79% | Download CIF |
| UMA Best | P-1 (2) | 6.231 | 6.463 | 12.266 | 94.75 | 97.93 | 116.13 | -302.734 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.943 | 6.104 | 11.589 | 94.38 | 97.09 | 115.33 | -304.851 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.200 | 6.328 | 11.991 | 94.23 | 97.94 | 116.57 | -33237.569 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.264 | 6.413 | 12.257 | 94.17 | 97.61 | 116.19 | -302.696 eV | 0.34% | 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.