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 | Cc (9) | 15.727 | 5.273 | 7.077 | 90.00 | 100.47 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 15.501 | 5.396 | 7.438 | 90.00 | 103.04 | 90.00 | -402.524 eV | 1.72% | Download CIF |
| MACE-OFF | Cc (9) | 15.821 | 5.584 | 6.445 | 90.00 | 99.25 | 90.00 | -72506.811 kJ/mol | 2.68% | Download CIF |
| UMA Best | Cc (9) | 15.956 | 5.363 | 7.218 | 90.00 | 100.50 | 90.00 | -399.374 eV | 0.86% | Download CIF |
| GAFF+MACE | Cc (9) | 13.378 | 5.791 | 8.004 | 90.00 | 107.72 | 90.00 | -402.589 eV | 6.98% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 14.249 | 4.997 | 8.206 | 90.00 | 104.34 | 90.00 | -72506.626 kJ/mol | 5.46% | Download CIF |
| GAFF+UMA | Cc (9) | 13.655 | 5.510 | 8.629 | 90.00 | 106.91 | 90.00 | -399.457 eV | 7.20% | 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.