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) | 5.624 | 13.879 | 21.743 | 90.00 | 92.45 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.434 | 13.522 | 21.049 | 90.00 | 90.94 | 90.00 | -1040.146 eV | 1.66% | Download CIF |
| MACE-OFF | P21 (4) | 5.441 | 13.776 | 21.419 | 90.00 | 91.08 | 90.00 | -138070.101 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21 (4) | 5.584 | 13.907 | 21.718 | 90.00 | 91.93 | 90.00 | -1037.441 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 5.433 | 13.768 | 20.441 | 90.00 | 91.39 | 90.00 | -1040.122 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.420 | 13.823 | 20.814 | 90.00 | 91.66 | 90.00 | -138070.152 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21 (4) | 5.534 | 14.233 | 20.940 | 90.00 | 92.18 | 90.00 | -1037.291 eV | 1.33% | 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.