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) | 7.112 | 14.251 | 7.550 | 90.00 | 102.83 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.965 | 14.131 | 7.240 | 90.00 | 99.91 | 90.00 | -474.390 eV | 1.44% | Download CIF |
| MACE-OFF | P21 (4) | 6.883 | 14.019 | 7.490 | 90.00 | 102.60 | 90.00 | -56663.489 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21 (4) | 7.112 | 14.267 | 7.558 | 90.00 | 102.81 | 90.00 | -473.379 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 7.036 | 13.812 | 7.351 | 90.00 | 101.43 | 90.00 | -474.415 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.891 | 13.711 | 7.618 | 90.00 | 103.78 | 90.00 | -56663.470 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21 (4) | 7.051 | 13.865 | 7.703 | 90.00 | 104.46 | 90.00 | -473.281 eV | 1.08% | 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.