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) | 7.996 | 16.571 | 15.733 | 90.00 | 94.27 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.602 | 16.822 | 16.011 | 90.00 | 94.06 | 90.00 | -1318.224 eV | 1.39% | Download CIF |
| MACE-OFF Best | P21 (4) | 7.996 | 16.574 | 15.734 | 90.00 | 94.29 | 90.00 | -223087.616 kJ/mol | 0.01% | Download CIF |
| UMA | P21 (4) | 8.072 | 16.719 | 15.755 | 90.00 | 94.32 | 90.00 | -1311.920 eV | 0.34% | Download CIF |
| GAFF+MACE | P21 (4) | 9.090 | 16.591 | 14.732 | 90.00 | 98.69 | 90.00 | -1317.513 eV | 3.77% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.864 | 16.481 | 14.365 | 90.00 | 99.61 | 90.00 | -223087.383 kJ/mol | 3.84% | Download CIF |
| GAFF+UMA | P21 (4) | 9.235 | 16.430 | 14.463 | 90.00 | 97.76 | 90.00 | -1311.315 eV | 4.39% | 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.