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 | C2 (5) | 18.134 | 8.011 | 14.769 | 90.00 | 114.31 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 19.104 | 7.824 | 14.326 | 90.00 | 120.64 | 90.00 | -1223.034 eV | 2.37% | Download CIF |
| MACE-OFF | C2 (5) | 18.206 | 7.884 | 14.267 | 90.00 | 116.83 | 90.00 | -157540.423 kJ/mol | 1.13% | Download CIF |
| UMA | C2 (5) | 18.209 | 8.024 | 14.648 | 90.00 | 115.37 | 90.00 | -1218.254 eV | 0.33% | Download CIF |
| GAFF+MACE | C2 (5) | 18.573 | 7.987 | 14.473 | 90.00 | 121.67 | 90.00 | -1222.925 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 17.707 | 8.052 | 14.489 | 90.00 | 117.73 | 90.00 | -157540.393 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA Best | C2 (5) | 18.174 | 7.998 | 14.746 | 90.00 | 116.27 | 90.00 | -1218.188 eV | 0.27% | 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.