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lamalab-org
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xtal2txt
MIT License
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include logo in Manifest for PyPi
#74
kjappelbaum
closed
2 months ago
1
feat: move vocabs to external storage
#73
kjappelbaum
closed
2 months ago
1
ensure that vocabs are included as package data
#72
kjappelbaum
closed
2 months ago
1
feat: rename representations
#71
kjappelbaum
closed
3 months ago
0
fix: update element list for zamtrix
#70
n0w0f
closed
3 months ago
0
add/update docs, examples
#69
n0w0f
closed
3 months ago
1
docs: cleanup readme and action
#68
kjappelbaum
closed
3 months ago
0
include `Notice` about SLICES LGPL
#67
kjappelbaum
closed
3 months ago
0
make release
#66
kjappelbaum
closed
2 months ago
1
deploy docs on GH pages
#65
kjappelbaum
closed
3 months ago
0
add docstring for `updated_zmatrix_rep`
#64
kjappelbaum
closed
3 months ago
1
rename representations
#63
kjappelbaum
closed
3 months ago
0
chore: remove lint/cleanup
#62
kjappelbaum
closed
3 months ago
1
`z-matrix` docstring needs caveat about bonds across periodic boundary
#61
kjappelbaum
closed
3 months ago
1
`transformations` code example in documentation is unclear
#60
kjappelbaum
closed
3 months ago
1
fix: update smiles tokenizer vocab
#59
n0w0f
closed
3 months ago
0
feat: local env representation
#58
kjappelbaum
closed
4 months ago
1
feat: add SMILES tokenizer
#57
n0w0f
closed
4 months ago
1
Add smiles representation
#56
n0w0f
closed
4 months ago
0
feat: add optional RT tokenizer treatment for numbers
#55
n0w0f
closed
4 months ago
1
consistent linting and formatting
#54
kjappelbaum
closed
3 months ago
1
feat: extract and serialize local environments
#53
kjappelbaum
closed
4 months ago
10
feat: add cls, sep token in tokenizer
#52
n0w0f
closed
4 months ago
5
optionally add [CLS] and [SEP] token, in the tokenizer
#51
n0w0f
closed
4 months ago
1
extract local environments
#50
kjappelbaum
closed
4 months ago
0
Implement "voxelized" tokenizer
#49
kjappelbaum
opened
4 months ago
4
Tokenizer - Optionally round all floating point numbers to int
#48
n0w0f
closed
4 months ago
1
Optionally add Miscellaneous text blocks
#47
n0w0f
opened
4 months ago
0
feat: transformations
#46
n0w0f
closed
4 months ago
0
Reimplement SLICES
#45
kjappelbaum
opened
4 months ago
0
matminer pin still needed?
#44
kjappelbaum
closed
3 months ago
0
seed not only `random` module but also `numpy`
#43
kjappelbaum
closed
3 months ago
1
tests for tranformations
#42
n0w0f
opened
4 months ago
0
feat(wip): decoder module
#41
n0w0f
closed
4 months ago
0
transformations as callback functions
#40
n0w0f
closed
4 months ago
0
randomly displace atoms
#39
n0w0f
closed
4 months ago
0
permute - structures
#38
n0w0f
closed
4 months ago
0
check if wyckoff can distinguish isomers (e.g. the ones of SrTiO3 on mp)
#37
n0w0f
opened
4 months ago
0
Z - matrix representation
#36
n0w0f
closed
3 months ago
2
Embeddings of atoms from different representations
#35
n0w0f
opened
5 months ago
6
fix atom list rep
#34
n0w0f
closed
4 months ago
0
feat: optional permute and translate atoms
#33
n0w0f
closed
5 months ago
1
fix - split decoders into a seperate module from textrep
#32
n0w0f
closed
4 months ago
0
feat: helpers in tokenizer for analysing attention
#31
n0w0f
closed
5 months ago
0
permute and translate atoms
#30
n0w0f
closed
4 months ago
0
atom param rep
#29
r3zu
closed
5 months ago
0
Decoders
#28
r3zu
closed
6 months ago
0
Llm rep decoder
#27
r3zu
closed
6 months ago
0
Wyckoff rep
#26
r3zu
closed
5 months ago
0
Wyckoff Rep
#25
r3zu
closed
6 months ago
0
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