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) | 8.708 | 8.321 | 10.642 | 90.00 | 92.37 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.660 | 7.668 | 10.628 | 90.00 | 93.49 | 90.00 | -523.016 eV | 1.53% | Download CIF |
| MACE-OFF | P21 (4) | 8.393 | 8.059 | 10.417 | 90.00 | 91.52 | 90.00 | -62990.521 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21 (4) | 8.647 | 8.240 | 10.601 | 90.00 | 92.34 | 90.00 | -521.799 eV | 0.34% | Download CIF |
| GAFF+MACE | P21 (4) | 8.546 | 7.688 | 10.701 | 90.00 | 93.83 | 90.00 | -522.999 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.403 | 8.017 | 10.624 | 90.00 | 93.09 | 90.00 | -62990.384 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21 (4) | 8.623 | 8.117 | 10.819 | 90.00 | 93.57 | 90.00 | -521.683 eV | 0.96% | 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.