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 | C2221 (20) | 10.171 | 10.192 | 86.297 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | C2221 (20) | 10.049 | 10.096 | 86.070 | 90.00 | 90.00 | 90.00 | -5790.677 eV | 0.40% | Download CIF |
| MACE-OFF | C2221 (20) | 10.037 | 10.065 | 86.160 | 90.00 | 90.00 | 90.00 | -697406.845 kJ/mol | 0.45% | Download CIF |
| UMA Best | C2221 (20) | 10.172 | 10.193 | 86.306 | 90.00 | 90.00 | 90.00 | -5772.104 eV | 0.00% | Download CIF |
| GAFF+MACE | C2221 (20) | 10.060 | 10.222 | 84.810 | 90.00 | 90.00 | 90.00 | -5789.683 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | C2221 (20) | 10.019 | 10.101 | 84.537 | 90.00 | 90.00 | 90.00 | -697406.523 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | C2221 (20) | 10.206 | 10.277 | 85.240 | 90.00 | 90.00 | 90.00 | -5771.315 eV | 0.40% | 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.