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) | 7.775 | 9.927 | 26.079 | 90.00 | 93.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.217 | 9.546 | 26.606 | 90.00 | 101.23 | 90.00 | -1367.595 eV | 2.63% | Download CIF |
| MACE-OFF | P21/c (14) | 7.820 | 9.788 | 25.510 | 90.00 | 95.14 | 90.00 | -190750.441 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 7.797 | 9.957 | 26.156 | 90.00 | 93.71 | 90.00 | -1356.190 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.233 | 9.643 | 26.229 | 90.00 | 101.20 | 90.00 | -1367.571 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.744 | 9.958 | 25.368 | 90.00 | 93.88 | 90.00 | -190750.403 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21 (4) | 7.853 | 10.049 | 25.884 | 90.00 | 94.54 | 90.00 | -1356.199 eV | 0.58% | 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.