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 | P21 (4) | 9.519 | 6.700 | 13.206 | 90.00 | 95.12 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.577 | 7.293 | 12.768 | 90.00 | 90.21 | 90.00 | -547.636 eV | 4.13% | Download CIF |
| MACE-OFF | P21 (4) | 9.308 | 6.560 | 12.576 | 90.00 | 96.09 | 90.00 | -66176.059 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21 (4) | 9.520 | 6.699 | 13.213 | 90.00 | 95.10 | 90.00 | -544.217 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.366 | 8.759 | 11.069 | 90.00 | 90.00 | 90.00 | -547.725 eV | 10.31% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.291 | 9.052 | 11.702 | 90.00 | 90.00 | 90.00 | -66175.811 kJ/mol | 12.12% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.461 | 9.176 | 12.080 | 90.00 | 90.00 | 90.00 | -543.877 eV | 11.66% | 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.