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) | 11.103 | 6.174 | 14.051 | 90.00 | 96.48 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.910 | 6.163 | 13.585 | 90.00 | 93.77 | 90.00 | -637.343 eV | 1.13% | Download CIF |
| MACE-OFF | P21 (4) | 10.934 | 6.019 | 13.905 | 90.00 | 95.61 | 90.00 | -76801.669 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21 (4) | 11.111 | 6.178 | 14.060 | 90.00 | 96.45 | 90.00 | -634.441 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 10.993 | 6.208 | 13.369 | 90.00 | 92.34 | 90.00 | -637.367 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.814 | 5.999 | 13.928 | 90.00 | 96.25 | 90.00 | -76801.652 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21 (4) | 10.929 | 6.190 | 14.310 | 90.00 | 100.13 | 90.00 | -634.397 eV | 0.95% | 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.