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) | 6.908 | 11.291 | 19.383 | 90.00 | 91.36 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.744 | 10.919 | 19.176 | 90.00 | 92.17 | 90.00 | -969.531 eV | 1.20% | Download CIF |
| MACE-OFF | P21 (4) | 6.714 | 11.022 | 19.254 | 90.00 | 91.41 | 90.00 | -106254.444 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21 (4) | 6.876 | 11.226 | 19.451 | 90.00 | 91.30 | 90.00 | -963.101 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 6.753 | 10.880 | 19.108 | 90.00 | 93.97 | 90.00 | -969.591 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.752 | 10.899 | 19.037 | 90.00 | 95.15 | 90.00 | -106254.611 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21 (4) | 6.883 | 11.109 | 19.354 | 90.00 | 94.58 | 90.00 | -963.121 eV | 0.65% | 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.