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) | 5.607 | 5.756 | 21.487 | 90.00 | 96.94 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.557 | 5.678 | 21.326 | 90.00 | 96.95 | 90.00 | -456.789 eV | 0.50% | Download CIF |
| MACE-OFF | P21 (4) | 5.359 | 5.750 | 20.306 | 90.00 | 94.77 | 90.00 | -49919.049 kJ/mol | 1.87% | Download CIF |
| UMA Best | P21 (4) | 5.597 | 5.755 | 21.484 | 90.00 | 96.92 | 90.00 | -455.452 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 5.530 | 5.732 | 20.942 | 90.00 | 96.02 | 90.00 | -456.788 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.246 | 6.169 | 19.366 | 90.00 | 91.78 | 90.00 | -49919.025 kJ/mol | 4.39% | Download CIF |
| GAFF+UMA | P21 (4) | 5.382 | 6.148 | 19.939 | 90.00 | 92.77 | 90.00 | -455.446 eV | 3.39% | 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.