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 | P212121 (19) | 7.212 | 17.415 | 18.637 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.060 | 16.807 | 17.760 | 90.00 | 90.00 | 90.00 | -1526.013 eV | 1.72% | Download CIF |
| MACE-OFF | P212121 (19) | 7.857 | 16.571 | 17.115 | 90.00 | 90.00 | 90.00 | -172229.480 kJ/mol | 3.66% | Download CIF |
| UMA Best | P212121 (19) | 7.225 | 17.316 | 18.473 | 90.00 | 90.00 | 90.00 | -1511.513 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.020 | 17.134 | 18.129 | 90.00 | 90.00 | 90.00 | -1525.728 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.053 | 17.258 | 18.235 | 90.00 | 90.00 | 90.00 | -174473.186 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.091 | 17.495 | 18.561 | 90.00 | 90.00 | 90.00 | -1511.906 eV | 0.42% | 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.