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) | 10.490 | 11.258 | 19.136 | 93.11 | 103.65 | 112.26 | - | - | Download CIF |
| MACE | P-1 (2) | 10.258 | 11.185 | 18.867 | 92.83 | 103.44 | 109.31 | -1379.531 eV | 1.03% | Download CIF |
| MACE-OFF | P-1 (2) | 10.200 | 10.963 | 18.483 | 94.13 | 103.89 | 111.44 | -127071.667 kJ/mol | 1.66% | Download CIF |
| UMA Best | P-1 (2) | 10.490 | 11.260 | 19.134 | 93.12 | 103.66 | 112.24 | -1377.342 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.283 | 11.090 | 19.256 | 80.72 | 78.54 | 65.54 | -1378.423 eV | 8.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.203 | 11.155 | 19.096 | 78.54 | 78.50 | 65.28 | -127070.923 kJ/mol | 8.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.351 | 11.312 | 19.542 | 79.38 | 78.12 | 65.10 | -1376.725 eV | 8.66% | 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.