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) | 7.646 | 17.374 | 10.781 | 90.00 | 101.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.868 | 17.082 | 10.216 | 90.00 | 101.07 | 90.00 | -943.841 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 7.413 | 17.153 | 10.439 | 90.00 | 99.45 | 90.00 | -101659.159 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 7.510 | 17.324 | 10.727 | 90.00 | 99.86 | 90.00 | -941.457 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.085 | 15.907 | 10.747 | 90.00 | 98.38 | 90.00 | -943.920 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.412 | 16.486 | 10.885 | 90.00 | 100.71 | 90.00 | -101659.118 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.435 | 16.737 | 11.319 | 90.00 | 103.57 | 90.00 | -941.291 eV | 2.14% | 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.