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) | 14.039 | 11.422 | 17.111 | 90.00 | 124.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.588 | 11.214 | 16.823 | 90.00 | 123.84 | 90.00 | -1526.953 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 13.653 | 11.225 | 16.747 | 90.00 | 123.91 | 90.00 | -150433.124 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 13.910 | 11.417 | 17.104 | 90.00 | 124.23 | 90.00 | -1521.653 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.601 | 11.203 | 16.872 | 90.00 | 124.24 | 90.00 | -1526.934 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.721 | 11.017 | 16.964 | 90.00 | 124.88 | 90.00 | -150433.127 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.920 | 11.306 | 17.288 | 90.00 | 125.48 | 90.00 | -1521.507 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.