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) | 8.180 | 8.546 | 10.562 | 90.89 | 105.00 | 94.94 | - | - | Download CIF |
| MACE | P-1 (2) | 8.071 | 8.594 | 10.596 | 91.63 | 103.10 | 94.16 | -457.444 eV | 0.68% | Download CIF |
| MACE-OFF | P-1 (2) | 8.089 | 8.779 | 10.218 | 89.50 | 71.93 | 85.09 | -71067.161 kJ/mol | 5.28% | Download CIF |
| UMA Best | P-1 (2) | 8.229 | 8.626 | 10.630 | 90.99 | 104.86 | 95.13 | -455.400 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.078 | 8.430 | 10.756 | 92.63 | 101.40 | 94.12 | -457.458 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.176 | 8.891 | 9.989 | 90.34 | 105.77 | 94.48 | -71067.107 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.355 | 8.765 | 10.532 | 92.23 | 101.48 | 96.48 | -455.326 eV | 1.42% | 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.