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) | 7.578 | 8.141 | 14.235 | 103.32 | 93.75 | 105.39 | - | - | Download CIF |
| MACE | P-1 (2) | 7.202 | 7.556 | 13.735 | 102.15 | 93.12 | 102.11 | -538.707 eV | 3.08% | Download CIF |
| MACE-OFF | P-1 (2) | 7.461 | 8.085 | 13.901 | 102.81 | 95.35 | 104.52 | -66347.218 kJ/mol | 1.04% | Download CIF |
| UMA Best | P-1 (2) | 7.580 | 8.144 | 14.242 | 103.32 | 93.77 | 105.38 | -537.085 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.194 | 7.529 | 13.762 | 101.98 | 93.45 | 101.55 | -538.706 eV | 3.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.416 | 8.104 | 13.999 | 103.99 | 95.48 | 104.81 | -66347.171 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.509 | 8.203 | 14.294 | 104.24 | 94.84 | 105.70 | -536.950 eV | 0.56% | 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.