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) | 10.009 | 11.164 | 14.152 | 91.18 | 108.73 | 99.23 | - | - | Download CIF |
| MACE | P-1 (2) | 10.094 | 10.958 | 13.279 | 92.37 | 108.99 | 92.99 | -979.389 eV | 2.19% | Download CIF |
| MACE-OFF | P-1 (2) | 9.696 | 11.109 | 13.985 | 90.92 | 108.87 | 99.39 | -100208.298 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 10.010 | 11.173 | 14.154 | 91.17 | 108.75 | 99.22 | -975.112 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.027 | 11.415 | 13.474 | 79.42 | 68.30 | 82.00 | -979.091 eV | 7.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.851 | 11.622 | 13.497 | 92.45 | 111.26 | 100.26 | -100208.154 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.999 | 11.170 | 14.141 | 91.27 | 108.83 | 99.23 | -975.095 eV | 0.06% | 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.