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 | C2/c (15) | 11.779 | 12.254 | 19.567 | 90.00 | 98.42 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.327 | 11.627 | 20.091 | 90.00 | 97.69 | 90.00 | -1727.726 eV | 2.01% | Download CIF |
| MACE-OFF | C2/c (15) | 11.440 | 12.059 | 20.498 | 90.00 | 95.71 | 90.00 | -275657.718 kJ/mol | 1.79% | Download CIF |
| UMA Best | C2/c (15) | 11.471 | 12.225 | 20.174 | 90.00 | 96.32 | 90.00 | -1720.973 eV | 1.19% | Download CIF |
| GAFF+MACE | C2/c (15) | 11.324 | 11.629 | 20.091 | 90.00 | 97.68 | 90.00 | -1727.726 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.139 | 12.275 | 20.883 | 90.00 | 98.51 | 90.00 | -275657.694 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | C2/c (15) | 11.374 | 12.240 | 20.148 | 90.00 | 96.62 | 90.00 | -1721.077 eV | 1.25% | 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.