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) | 7.104 | 7.120 | 13.524 | 78.61 | 87.34 | 71.47 | - | - | Download CIF |
| MACE | P-1 (2) | 7.007 | 7.305 | 13.269 | 76.37 | 84.52 | 69.86 | -440.279 eV | 1.59% | Download CIF |
| MACE-OFF | P-1 (2) | 7.032 | 7.048 | 13.419 | 78.80 | 87.33 | 71.29 | -52723.307 kJ/mol | 0.50% | Download CIF |
| UMA Best | P-1 (2) | 7.111 | 7.123 | 13.536 | 78.64 | 87.34 | 71.46 | -438.501 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.031 | 7.425 | 13.283 | 77.12 | 85.61 | 69.13 | -440.128 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.009 | 7.127 | 13.250 | 80.34 | 86.62 | 69.66 | -52723.305 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.154 | 7.401 | 13.558 | 78.51 | 86.45 | 70.13 | -438.510 eV | 1.03% | 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.