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 | P1 (1) | 5.367 | 6.354 | 8.240 | 105.53 | 99.40 | 97.70 | - | - | Download CIF |
| MACE | P1 (1) | 5.148 | 6.204 | 7.870 | 105.64 | 97.99 | 100.02 | -177.181 eV | 2.18% | Download CIF |
| MACE-OFF | P1 (1) | 3.228 | 6.449 | 7.838 | 103.53 | 100.99 | 94.43 | -16984.527 kJ/mol | 8.34% | Download CIF |
| UMA | P1 (1) | 5.262 | 6.254 | 8.141 | 105.75 | 98.92 | 97.89 | -175.794 eV | 0.87% | Download CIF |
| GAFF+MACE | P1 (1) | 5.047 | 6.323 | 7.854 | 105.82 | 97.12 | 100.16 | -177.175 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.958 | 6.269 | 8.167 | 106.13 | 97.67 | 98.14 | -17246.103 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA Best | P1 (1) | 5.274 | 6.245 | 8.147 | 105.44 | 99.14 | 98.12 | -175.780 eV | 0.83% | 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.