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) | 11.765 | 11.314 | 17.774 | 90.00 | 95.75 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.562 | 11.072 | 17.091 | 90.00 | 94.01 | 90.00 | -1486.013 eV | 1.44% | Download CIF |
| MACE-OFF | C2/c (15) | 11.319 | 11.249 | 17.257 | 90.00 | 97.62 | 90.00 | -189462.150 kJ/mol | 1.39% | Download CIF |
| UMA Best | C2/c (15) | 11.769 | 11.318 | 17.780 | 90.00 | 95.76 | 90.00 | -1483.564 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 11.697 | 11.007 | 16.934 | 90.00 | 94.34 | 90.00 | -1486.045 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.518 | 11.219 | 17.284 | 90.00 | 98.91 | 90.00 | -189461.755 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | C2/c (15) | 11.880 | 11.203 | 17.525 | 90.00 | 97.35 | 90.00 | -1483.263 eV | 0.71% | 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.