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) | 9.123 | 8.401 | 12.600 | 90.00 | 99.84 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.831 | 8.071 | 12.311 | 90.00 | 100.92 | 90.00 | -654.980 eV | 1.67% | Download CIF |
| MACE-OFF | P21 (4) | 9.039 | 8.154 | 12.430 | 90.00 | 98.86 | 90.00 | -72628.891 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21 (4) | 9.086 | 8.314 | 12.537 | 90.00 | 99.81 | 90.00 | -653.548 eV | 0.33% | Download CIF |
| GAFF+MACE | P21 (4) | 9.059 | 7.895 | 11.988 | 90.00 | 99.62 | 90.00 | -654.797 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.312 | 7.965 | 12.214 | 90.00 | 98.16 | 90.00 | -72628.662 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21 (4) | 9.209 | 8.136 | 12.437 | 90.00 | 98.34 | 90.00 | -653.457 eV | 1.04% | 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.