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) | 8.298 | 9.139 | 9.614 | 73.54 | 72.35 | 82.10 | - | - | Download CIF |
| MACE | P-1 (2) | 8.246 | 8.849 | 9.084 | 78.29 | 70.91 | 83.06 | -439.135 eV | 2.21% | Download CIF |
| MACE-OFF | P-1 (2) | 8.083 | 8.899 | 9.288 | 74.32 | 70.52 | 84.01 | -52932.026 kJ/mol | 1.85% | Download CIF |
| UMA Best | P-1 (2) | 8.304 | 9.143 | 9.619 | 73.52 | 72.32 | 82.14 | -437.420 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.400 | 8.891 | 9.019 | 79.12 | 69.57 | 81.64 | -439.144 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.157 | 8.850 | 9.240 | 75.14 | 70.27 | 83.20 | -52932.017 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.398 | 9.019 | 9.444 | 74.88 | 70.29 | 80.62 | -437.426 eV | 1.16% | 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.