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) | 9.969 | 24.883 | 8.305 | 90.00 | 94.36 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 9.764 | 24.134 | 8.255 | 90.00 | 94.63 | 90.00 | -1388.189 eV | 0.97% | Download CIF |
| MACE-OFF | Cc (9) | 9.731 | 23.961 | 8.160 | 90.00 | 93.35 | 90.00 | -149754.434 kJ/mol | 1.40% | Download CIF |
| UMA Best | Cc (9) | 9.938 | 24.793 | 8.293 | 90.00 | 94.28 | 90.00 | -1384.164 eV | 0.14% | Download CIF |
| GAFF+MACE | Cc (9) | 9.622 | 24.034 | 8.365 | 90.00 | 95.14 | 90.00 | -1388.221 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 9.927 | 23.877 | 8.067 | 90.00 | 92.41 | 90.00 | -149754.379 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | Cc (9) | 10.066 | 24.419 | 8.147 | 90.00 | 92.74 | 90.00 | -1384.128 eV | 0.94% | 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.