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 | P-1 (2) | 6.276 | 8.914 | 10.151 | 68.40 | 77.04 | 76.21 | - | - | Download CIF |
| MACE | P-1 (2) | 6.390 | 8.523 | 9.994 | 68.73 | 77.39 | 76.12 | -343.110 eV | 1.36% | Download CIF |
| MACE-OFF | P-1 (2) | 6.133 | 8.485 | 9.869 | 67.07 | 77.31 | 72.97 | -32407.658 kJ/mol | 2.09% | Download CIF |
| UMA Best | P-1 (2) | 6.266 | 8.892 | 10.146 | 68.29 | 77.06 | 76.08 | -342.166 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.004 | 8.483 | 10.404 | 71.22 | 73.68 | 75.44 | -342.958 eV | 2.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.898 | 8.493 | 10.104 | 71.06 | 75.06 | 75.76 | -32407.550 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.074 | 8.764 | 10.292 | 71.07 | 74.94 | 76.00 | -342.126 eV | 1.51% | 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.