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 | P-1 (2) | 8.520 | 10.144 | 10.556 | 73.90 | 82.86 | 76.05 | - | - | Download CIF |
| MACE | P-1 (2) | 8.153 | 9.913 | 10.789 | 71.57 | 79.28 | 78.14 | -560.772 eV | 2.20% | Download CIF |
| MACE-OFF | P-1 (2) | 8.381 | 9.841 | 10.247 | 76.00 | 84.57 | 77.27 | -65536.442 kJ/mol | 1.73% | Download CIF |
| UMA Best | P-1 (2) | 8.524 | 10.147 | 10.559 | 73.90 | 82.85 | 76.05 | -558.404 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.254 | 10.485 | 10.586 | 69.38 | 75.96 | 74.17 | -560.692 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.409 | 10.140 | 10.176 | 73.16 | 77.82 | 78.70 | -65536.343 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.561 | 10.366 | 10.665 | 71.74 | 76.22 | 75.67 | -558.255 eV | 1.46% | 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.