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/c (14) | 10.743 | 16.601 | 6.920 | 90.00 | 100.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.470 | 16.248 | 6.747 | 90.00 | 103.14 | 90.00 | -768.644 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 10.535 | 16.485 | 6.546 | 90.00 | 99.44 | 90.00 | -101475.477 kJ/mol | 1.40% | Download CIF |
| UMA | P21/c (14) | 10.582 | 16.633 | 6.940 | 90.00 | 98.19 | 90.00 | -765.322 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.528 | 16.319 | 6.704 | 90.00 | 103.86 | 90.00 | -768.637 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.789 | 16.553 | 6.554 | 90.00 | 104.78 | 90.00 | -101475.426 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.611 | 16.610 | 6.939 | 90.00 | 98.44 | 90.00 | -765.323 eV | 0.41% | 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.