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 | C2/c (15) | 33.130 | 10.484 | 16.523 | 90.00 | 111.39 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.909 | 10.243 | 16.808 | 90.00 | 112.03 | 90.00 | -3533.765 eV | 0.84% | Download CIF |
| MACE-OFF | C2/c (15) | 32.786 | 10.116 | 16.134 | 90.00 | 112.25 | 90.00 | -378891.128 kJ/mol | 1.23% | Download CIF |
| UMA Best | C2/c (15) | 33.098 | 10.400 | 16.419 | 90.00 | 111.58 | 90.00 | -3516.786 eV | 0.27% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.937 | 10.136 | 16.867 | 90.00 | 112.13 | 90.00 | -3533.774 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 32.802 | 10.029 | 16.145 | 90.00 | 112.05 | 90.00 | -378891.235 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | C2/c (15) | 33.080 | 10.281 | 16.383 | 90.00 | 111.88 | 90.00 | -3516.681 eV | 0.53% | 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.