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 (4) | 6.077 | 5.350 | 18.327 | 90.00 | 91.47 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.951 | 5.333 | 18.249 | 90.00 | 90.26 | 90.00 | -406.807 eV | 0.58% | Download CIF |
| MACE-OFF | P21 (4) | 5.986 | 5.286 | 18.166 | 90.00 | 91.52 | 90.00 | -50582.240 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21 (4) | 6.092 | 5.364 | 18.378 | 90.00 | 91.50 | 90.00 | -405.141 eV | 0.13% | Download CIF |
| GAFF+MACE | P21 (4) | 5.861 | 5.438 | 18.164 | 90.00 | 90.22 | 90.00 | -406.810 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.557 | 5.721 | 17.970 | 90.00 | 96.97 | 90.00 | -50582.259 kJ/mol | 3.42% | Download CIF |
| GAFF+UMA | P21 (4) | 5.757 | 5.767 | 18.212 | 90.00 | 96.38 | 90.00 | -405.094 eV | 2.73% | 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.