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) | 7.200 | 7.450 | 13.450 | 97.97 | 98.29 | 94.24 | - | - | Download CIF |
| MACE | P-1 (2) | 6.979 | 7.340 | 12.449 | 94.77 | 93.39 | 91.76 | -466.444 eV | 2.98% | Download CIF |
| MACE-OFF | P-1 (2) | 6.937 | 7.290 | 12.960 | 96.43 | 97.75 | 94.00 | -54875.170 kJ/mol | 1.79% | Download CIF |
| UMA Best | P-1 (2) | 7.204 | 7.456 | 13.464 | 97.94 | 98.29 | 94.24 | -464.078 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.955 | 7.418 | 12.250 | 92.75 | 92.18 | 92.17 | -466.464 eV | 3.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.888 | 7.321 | 13.092 | 97.58 | 99.01 | 93.80 | -54875.154 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.146 | 7.442 | 13.421 | 98.11 | 100.46 | 93.74 | -464.064 eV | 0.44% | 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.