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) | 29.049 | 9.255 | 21.089 | 90.00 | 126.53 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 28.643 | 9.069 | 20.707 | 90.00 | 125.94 | 90.00 | -2986.227 eV | 0.92% | Download CIF |
| MACE-OFF | C2/c (15) | 28.348 | 9.148 | 20.652 | 90.00 | 125.90 | 90.00 | -300247.597 kJ/mol | 1.00% | Download CIF |
| UMA Best | C2/c (15) | 28.996 | 9.251 | 21.055 | 90.00 | 126.46 | 90.00 | -2977.018 eV | 0.07% | Download CIF |
| GAFF+MACE | C2/c (15) | 28.629 | 9.227 | 20.263 | 90.00 | 125.80 | 90.00 | -2986.267 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 28.138 | 9.154 | 20.654 | 90.00 | 126.14 | 90.00 | -300247.568 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.203 | 9.264 | 20.497 | 90.00 | 127.39 | 90.00 | -2976.813 eV | 0.65% | 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.