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/c (14) | 10.125 | 8.345 | 10.583 | 90.00 | 106.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.172 | 8.424 | 10.823 | 90.00 | 110.24 | 90.00 | -613.127 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.823 | 8.032 | 10.330 | 90.00 | 104.90 | 90.00 | -98424.066 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 10.180 | 8.394 | 10.680 | 90.00 | 106.11 | 90.00 | -610.738 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.112 | 8.461 | 10.888 | 90.00 | 110.82 | 90.00 | -613.101 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.949 | 8.026 | 10.356 | 90.00 | 105.64 | 90.00 | -98424.019 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.250 | 8.327 | 10.886 | 90.00 | 107.96 | 90.00 | -610.683 eV | 0.89% | 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.