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) | 8.623 | 10.600 | 17.021 | 90.00 | 115.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.733 | 10.175 | 16.020 | 90.00 | 115.76 | 90.00 | -943.645 eV | 1.87% | Download CIF |
| MACE-OFF | P21/c (14) | 8.394 | 10.420 | 16.596 | 90.00 | 117.82 | 90.00 | -85983.133 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 8.596 | 10.591 | 16.963 | 90.00 | 115.98 | 90.00 | -939.110 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.723 | 10.164 | 16.055 | 90.00 | 115.78 | 90.00 | -943.639 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.383 | 10.492 | 16.709 | 90.00 | 118.25 | 90.00 | -85983.102 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.515 | 10.591 | 16.947 | 90.00 | 116.97 | 90.00 | -939.093 eV | 0.40% | 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.