lab-cosmo / sphericartLinks
Multi-language library for the calculation of spherical harmonics in Cartesian coordinates
☆90Updated 2 months ago
Alternatives and similar repositories for sphericart
Users that are interested in sphericart are comparing it to the libraries listed below
Sorting:
- ☆23Updated 2 years ago
- ☆12Updated 2 years ago
- Equivariant machine learning interatomic potentials in JAX.☆81Updated this week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆90Updated this week
- High-performance operations for neural network potentials☆95Updated last month
- ☆19Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in JAX☆19Updated 3 weeks ago
- Computing representations for atomistic machine learning☆74Updated last month
- Pretrained model for molecular wavefunctions☆52Updated 3 weeks ago
- Compute neighbor lists for atomistic systems☆70Updated this week
- ☆22Updated 8 months ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆101Updated this week
- Higher order equivariant graph neural networks for 3D point clouds☆46Updated 2 years ago
- MESS: Modern Electronic Structure Simulations☆43Updated 3 months ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Updated 3 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆59Updated 5 months ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆90Updated last year
- C++/CUDA library for SO(3) equivariant operations☆25Updated 2 months ago
- Point Edge Transformer☆31Updated 3 months ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆15Updated last month
- PySCF with auto-differentiation☆91Updated last week
- Build neural networks for machine learning force fields with JAX☆129Updated 7 months ago
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆79Updated 3 weeks ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆67Updated 3 weeks ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆120Updated 3 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- tools for graph-based machine-learning potentials in jax☆26Updated last year