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) | 13.466 | 6.294 | 13.613 | 90.00 | 98.12 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.608 | 6.458 | 13.810 | 90.00 | 98.76 | 90.00 | -782.308 eV | 0.91% | Download CIF |
| MACE-OFF | C2/c (15) | 13.240 | 6.151 | 13.312 | 90.00 | 97.99 | 90.00 | -70954.350 kJ/mol | 1.04% | Download CIF |
| UMA Best | C2/c (15) | 13.458 | 6.293 | 13.612 | 90.00 | 98.12 | 90.00 | -778.516 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.846 | 6.429 | 13.517 | 90.00 | 100.63 | 90.00 | -782.251 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.384 | 6.278 | 13.172 | 90.00 | 100.15 | 90.00 | -70954.155 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.611 | 6.267 | 13.605 | 90.00 | 100.85 | 90.00 | -778.448 eV | 0.51% | 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.