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 | Cc (9) | 10.932 | 12.515 | 12.255 | 90.00 | 98.37 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.628 | 12.663 | 11.861 | 90.00 | 98.16 | 90.00 | -1132.239 eV | 1.22% | Download CIF |
| MACE-OFF | Cc (9) | 10.552 | 12.246 | 12.082 | 90.00 | 98.13 | 90.00 | -117989.074 kJ/mol | 1.19% | Download CIF |
| UMA Best | Cc (9) | 10.936 | 12.519 | 12.259 | 90.00 | 98.35 | 90.00 | -1127.671 eV | 0.02% | Download CIF |
| GAFF+MACE | Cc (9) | 10.525 | 12.629 | 12.125 | 90.00 | 97.50 | 90.00 | -1132.166 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.425 | 12.275 | 12.253 | 90.00 | 97.21 | 90.00 | -117989.035 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | Cc (9) | 10.678 | 12.457 | 12.451 | 90.00 | 97.04 | 90.00 | -1127.575 eV | 0.85% | 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.