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sudarshanv01
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coeffnet
Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
MIT License
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Allow multiple eigenvalues to be available for training
#31
sudarshanv01
closed
6 months ago
0
Changes to visualization
#30
sudarshanv01
closed
1 year ago
0
pre-publication release
#29
sudarshanv01
closed
1 year ago
0
Automatically decide the number of s, p, d and f functions as input
#28
sudarshanv01
closed
1 year ago
1
Memory issue fixed
#27
sudarshanv01
closed
1 year ago
0
Add atomic masses to data fed into forward of Network
#26
sudarshanv01
closed
1 year ago
1
Loss function causes memory issue
#25
sudarshanv01
closed
1 year ago
0
Faster loss function by using batch.
#24
sudarshanv01
closed
1 year ago
0
Loss estimation is very slow
#23
sudarshanv01
closed
1 year ago
1
Tests and documentation
#22
sudarshanv01
closed
1 year ago
1
Molecular Orbitals
#21
sudarshanv01
closed
1 year ago
0
Excluded datapoints that give numpy linalg error
#20
sudarshanv01
closed
1 year ago
0
Predict signed values of the coefficient matrix
#19
sudarshanv01
closed
1 year ago
0
Projecting fixed dimensional minimal basis regardless of the full basis set used in DFT calculations
#18
hpatel1567
opened
1 year ago
1
Better error handling when wrong basis file is used
#17
sudarshanv01
closed
1 year ago
1
Signed values of the coefficient matrix
#16
sudarshanv01
closed
1 year ago
2
Store and run minimal basis representation
#15
sudarshanv01
closed
1 year ago
0
Add docs about coefficient matrix
#14
sudarshanv01
closed
1 year ago
0
Fix bug in constructing minimal basis Fock matrix
#13
sudarshanv01
closed
1 year ago
0
Error with numpy generalised eigensolver
#12
sudarshanv01
closed
1 year ago
4
Convert input data from full basis to minimal basis
#11
sudarshanv01
closed
1 year ago
0
Minimal basis representation for easier learning
#10
sudarshanv01
closed
1 year ago
0
Merging develop into main including changes to the model and data
#9
sudarshanv01
closed
1 year ago
0
Generate molecular orbitals and corresponding density contributions
#8
sudarshanv01
closed
1 year ago
1
Switching from spherical to cartestian GTO breaks rotation of d-orbitals
#7
sudarshanv01
closed
1 year ago
4
Allow for parsed taskdocs
#6
sudarshanv01
closed
1 year ago
0
Store the orthonalization matrix
#5
sudarshanv01
closed
1 year ago
0
Additional quantities from QChem
#4
sudarshanv01
closed
1 year ago
0
Arbitrary number of s, p functions used in the training
#3
sudarshanv01
closed
1 year ago
0
Change from sum to max for deciding what orbital to use
#2
sudarshanv01
closed
1 year ago
0
Incorporate e3nn models for equivariant feature prediction
#1
sudarshanv01
closed
1 year ago
0