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) | 7.394 | 7.078 | 16.192 | 90.00 | 94.22 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.295 | 7.089 | 16.131 | 90.00 | 95.13 | 90.00 | -576.645 eV | 0.40% | Download CIF |
| MACE-OFF | P21 (4) | 7.250 | 7.061 | 16.023 | 90.00 | 94.11 | 90.00 | -72297.319 kJ/mol | 0.55% | Download CIF |
| UMA | P21 (4) | 7.400 | 7.086 | 16.214 | 90.00 | 94.22 | 90.00 | -574.590 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 7.084 | 7.201 | 16.425 | 90.00 | 96.77 | 90.00 | -576.678 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.250 | 7.061 | 16.023 | 90.00 | 94.11 | 90.00 | -72297.319 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA Best | P21 (4) | 7.400 | 7.086 | 16.214 | 90.00 | 94.22 | 90.00 | -574.590 eV | 0.06% | 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.