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) | 12.890 | 8.734 | 14.678 | 90.00 | 93.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.046 | 8.486 | 14.106 | 90.00 | 93.70 | 90.00 | -1104.759 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 12.412 | 8.583 | 14.370 | 90.00 | 92.91 | 90.00 | -114820.626 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 12.880 | 8.655 | 14.554 | 90.00 | 94.02 | 90.00 | -1097.619 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.191 | 8.546 | 14.000 | 90.00 | 93.61 | 90.00 | -1104.748 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.192 | 8.728 | 14.384 | 90.00 | 91.93 | 90.00 | -114820.650 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.951 | 10.112 | 14.083 | 90.00 | 95.26 | 90.00 | -1096.774 eV | 4.66% | 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.