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lab-cosmo

10 indexed repositories · View on GitHub

upet
Universal machine-learning models for advanced atomistic simulations

Python · 233 stars
chemiscope
An interactive structure/property explorer for materials and molecules

TypeScript · 184 stars
sphericart
Multi-language library for the calculation of spherical harmonics in Cartesian coordinates

C++ · 104 stars
torch-pme
Particle-mesh based calculations of long-range interactions in PyTorch

Python · 81 stars
atomistic-cookbook
A collection of simulation recipes for the atomic-scale modeling of materials and molecules

Python · 55 stars
sketchmap
Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular

C++ · 48 stars
shiftml
A python package for the prediction of chemical shieldings of organic solids and beyond.

Python · 23 stars
pet-jax
Universal PET models in JAX

Python · 12 stars
torch-spex
spherical expansions in torch

Python · 3 stars
.github
COSMO Github Page

1 star

Beginner friendly Everything

Open All

Consider providing ES compatible module of the library Open

Difficulty 4/5 3-5 days Newbie friendliness 55/100

lab-cosmo/chemiscope#596 · 2 comments · Opened Sep 18, 2026
Release up-to-date package on npm? Open

Difficulty 4/5 3-5 days Newbie friendliness 50/100

lab-cosmo/chemiscope#595 · 1 comment · Opened Sep 16, 2026
Test the full matrix of checkpoints we claim to support Open

Difficulty 5/5 Over a week Newbie friendliness 35/100

lab-cosmo/pet-jax#23 · 1 comment · Opened Sep 14, 2026
`UPETCalculator.results` aliases the wrapped calculator's dict, letting stale per-atom results leak across structures Open

Difficulty 3/5 1-2 days Newbie friendliness 76/100

lab-cosmo/upet#165 · Opened Aug 24, 2026
Sphericart depends on threads even when OpenMP is off Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

lab-cosmo/sphericart#250 · 1 comment · Opened Jul 5, 2026
Clean-up Marvel ICTP School recipes Open

Difficulty 3/5 1-2 days Newbie friendliness 45/100

lab-cosmo/atomistic-cookbook#270 · Opened Jun 4, 2026
Graph breaks in `.forward()` for PMECalculator Open

Difficulty 4/5 3-5 days Newbie friendliness 42/100

lab-cosmo/torch-pme#220 · 1 comment · Opened Jun 4, 2026
Cannot resume training from pet-omatpes-l-v0.1.0.ckpt (version mismatch & missing optimizer state) + Request for original training config Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

lab-cosmo/upet#146 · 2 comments · Opened May 26, 2026
Improve the plot rendering ability of the stand-alone online viewer Open

Difficulty 4/5 3-5 days Newbie friendliness 38/100

lab-cosmo/chemiscope#556 · 3 comments · Opened Apr 27, 2026
Full `torch.func` support Open

Difficulty 5/5 Over a week Newbie friendliness 35/100

lab-cosmo/sphericart#224 · 1 comment · Opened Apr 26, 2026
Discussion: Enable histograms of x-axis when y is categorical Open

Difficulty 5/5 Over a week Newbie friendliness 30/100

lab-cosmo/chemiscope#554 · 3 comments · Opened Apr 8, 2026
Support center atom selection in SphericalExpansion Open

Difficulty 4/5 3-5 days Newbie friendliness 58/100

lab-cosmo/torch-spex#29 · Opened Mar 30, 2026
Add GTO (Gaussian Type Orbital) radial basis Open

Difficulty 4/5 3-5 days Newbie friendliness 65/100

lab-cosmo/torch-spex#28 · Opened Mar 30, 2026
SphericalExpansion produces NaN for self-pairs (zero-length displacement vectors) Open

Difficulty 3/5 1-2 days Newbie friendliness 65/100

lab-cosmo/torch-spex#27 · Opened Mar 30, 2026
Bug (typo) in Ewald kspace error implementation? Open

Difficulty 4/5 3-5 days Newbie friendliness 48/100

lab-cosmo/torch-pme#215 · Opened Mar 25, 2026
GROMACS example uses an incorrect implementation of ML/MM Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

lab-cosmo/atomistic-cookbook#241 · Opened Mar 22, 2026
Highlight chemiscope streamlit component in Streamlit Component Gallery Open

Difficulty 2/5 1-3 hours Newbie friendliness 45/100

lab-cosmo/chemiscope#510 · Opened Feb 2, 2026
chore(deps): people don't remember how to stop downloading GPU torch Open

Difficulty 5/5 Over a week Newbie friendliness 35/100

lab-cosmo/atomistic-cookbook#213 · 1 comment · Opened Jan 30, 2026
bug(plumed): needs a rebuild for newer `lammps-metatomic` Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

lab-cosmo/atomistic-cookbook#194 · 2 comments · Opened Dec 2, 2025
Correctly deal with the names of atoms Open

lab-cosmo/chemiscope#462 · 4 comments · 1 assignee · Opened Dec 1, 2025
Parallelization support? Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

lab-cosmo/sketchmap#12 · 3 comments · Opened Nov 8, 2025
rfc: lockfiles for user reproducibility while testing "at the head" Open

Difficulty 5/5 Over a week Newbie friendliness 35/100

lab-cosmo/atomistic-cookbook#190 · 2 comments · Opened Nov 4, 2025
rfc: speeding up with the oxidized `python` set Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

lab-cosmo/atomistic-cookbook#189 · 1 comment · Opened Nov 4, 2025
rfc: support `micromamba` Open

Difficulty 4/5 3-5 days Newbie friendliness 38/100

lab-cosmo/atomistic-cookbook#188 · 4 comments · Opened Nov 4, 2025
Add a metadata file to each example Open

Difficulty 5/5 Over a week Newbie friendliness 35/100

lab-cosmo/atomistic-cookbook#185 · 1 reaction · Opened Oct 25, 2025
Update licensing information Open

Difficulty 2/5 1-3 hours Newbie friendliness 35/100

lab-cosmo/torch-spex#25 · Opened Oct 14, 2025
Update or remove the periodic-hamiltonian example Open

Difficulty 3/5 1-2 days Newbie friendliness 45/100

lab-cosmo/atomistic-cookbook#180 · Opened Oct 13, 2025
Update or remove the lode-linear example Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

lab-cosmo/atomistic-cookbook#179 · 1 comment · Opened Oct 13, 2025
Question: torch-pme with domain decomposition Open

Difficulty 5/5 Over a week Newbie friendliness 20/100

lab-cosmo/torch-pme#197 · 2 comments · Opened Jul 13, 2025
MAINT: Integrate with custom feedstocks Open

enhancement

Difficulty 4/5 3-5 days Newbie friendliness 35/100

lab-cosmo/atomistic-cookbook#152 · 2 comments · Opened Jun 18, 2025
TODO: Write ensemble calibrator Open

enhancement

Difficulty 5/5 Over a week Newbie friendliness 25/100

lab-cosmo/shiftml#13 · Opened Jun 14, 2025
TODO: Add output in magres format. Open

enhancement good first issue

Difficulty 3/5 1-2 days Newbie friendliness 42/100

lab-cosmo/shiftml#11 · Opened Jun 14, 2025
Discussion: Is a utility for showing a pore of a molecule/framework a useful utility in chemiscope Open

Difficulty 5/5 Over a week Newbie friendliness 35/100

lab-cosmo/chemiscope#421 · 3 comments · Opened Jun 7, 2025
Using chemiscope in sphinx documentation generated by `myst-nb` Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

lab-cosmo/chemiscope#408 · 7 comments · Opened Apr 28, 2025
Add Numba bindings Open

enhancement

Difficulty 5/5 Over a week Newbie friendliness 25/100

lab-cosmo/sphericart#171 · 1 comment · Opened Apr 2, 2025
Polish for next point release Open

Difficulty 2/5 Half a day Newbie friendliness 45/100

lab-cosmo/torch-spex#21 · Opened Mar 27, 2025
Calculators fail to `torch.jit.load` Open

bug help wanted

Difficulty 4/5 3-5 days Newbie friendliness 38/100

lab-cosmo/torch-pme#178 · 1 comment · Opened Feb 24, 2025
Add radial embedding: Chebyshev polynomials Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

lab-cosmo/torch-spex#9 · Opened Feb 3, 2025
Add radial embedding: Gaussians Open

Difficulty 3/5 1-2 days Newbie friendliness 45/100

lab-cosmo/torch-spex#8 · Opened Feb 3, 2025
Refactor `GridSearchTuner` for speeding up Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

lab-cosmo/torch-pme#152 · Opened Jan 22, 2025
Force test using finite differences Open

tests

lab-cosmo/torch-pme#146 · 1 assignee · Opened Jan 22, 2025
Update lr_from_k_sq Function to Handle k_sq → 0 Limit for Exponents > 3 Open

enhancement good first issue

Difficulty 3/5 1-2 days Newbie friendliness 35/100

lab-cosmo/torch-pme#144 · Opened Jan 17, 2025
vector-graphics (resolution indepedent) output Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

lab-cosmo/chemiscope#390 · 8 comments · Opened Nov 7, 2024
Internal usability Open

Difficulty 2/5 1-3 hours Newbie friendliness 35/100

lab-cosmo/torch-spex#5 · Opened Oct 10, 2024
Convergence behavior of current interpolation schemes Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

lab-cosmo/torch-pme#74 · 1 comment · Opened Oct 7, 2024
Sum rules (may?) have numerical errors for mesh interpolation orders > 3 Open

bug

Difficulty 4/5 3-5 days Newbie friendliness 35/100

lab-cosmo/torch-pme#56 · Opened Sep 22, 2024
Accuracy of calculations depend strongly on rotational orientation Open

bug

lab-cosmo/torch-pme#52 · 1 reaction · 1 assignee · Opened Sep 18, 2024
Perform benchmarks of `PMEPotential` Open

tests

lab-cosmo/torch-pme#17 · 1 comment · 1 assignee · Opened Jul 10, 2024
Building in write-disabled containerized environments. Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

lab-cosmo/sphericart#117 · 3 comments · 1 reaction · Opened Apr 29, 2024
Add CI runner to check we can compile with older cmake versions Open

Difficulty 3/5 1-2 days Newbie friendliness 45/100

lab-cosmo/sphericart#113 · 1 comment · Opened Apr 26, 2024

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