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) | 6.348 | 15.052 | 16.695 | 90.00 | 99.74 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.202 | 14.634 | 16.721 | 90.00 | 100.10 | 90.00 | -1028.005 eV | 0.91% | Download CIF |
| MACE-OFF | P21 (4) | 6.147 | 14.499 | 16.518 | 90.00 | 99.78 | 90.00 | -105096.836 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21 (4) | 6.310 | 14.957 | 16.720 | 90.00 | 99.89 | 90.00 | -1024.395 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 6.211 | 14.708 | 16.346 | 90.00 | 97.85 | 90.00 | -1027.940 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.205 | 14.620 | 16.114 | 90.00 | 96.90 | 90.00 | -105096.747 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21 (4) | 6.309 | 14.784 | 16.246 | 90.00 | 97.15 | 90.00 | -1024.366 eV | 1.09% | 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.