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) | 4.440 | 12.606 | 13.209 | 61.71 | 83.02 | 81.75 | - | - | Download CIF |
| MACE | P-1 (2) | 4.414 | 12.200 | 12.953 | 64.71 | 82.30 | 79.95 | -422.828 eV | 1.47% | Download CIF |
| MACE-OFF | P-1 (2) | 4.180 | 12.243 | 12.752 | 62.29 | 85.71 | 81.07 | -47777.444 kJ/mol | 2.40% | Download CIF |
| UMA | P-1 (2) | 4.329 | 12.374 | 12.969 | 63.40 | 84.58 | 81.90 | -421.631 eV | 1.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.119 | 12.112 | 13.090 | 70.17 | 86.13 | 83.63 | -422.936 eV | 3.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.191 | 12.274 | 12.695 | 62.01 | 87.11 | 81.77 | -47777.430 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 4.341 | 12.563 | 12.968 | 61.77 | 86.02 | 81.86 | -421.627 eV | 1.03% | 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.