numericalalgorithmsgroup / Ski-LLSLinks
☆11Updated 4 years ago
Alternatives and similar repositories for Ski-LLS
Users that are interested in Ski-LLS are comparing it to the libraries listed below
Sorting:
- A generic and fast solver of mode-coupling theory-like integrodifferential equations☆21Updated 2 weeks ago
- Python interface to C++ sampling library HOPS☆14Updated last month
- A software package for flexible HPC GPs☆16Updated last week
- A generic solver for Ornstein-Zernike equations from liquid state theory☆14Updated 3 weeks ago
- Python Library for Generalized Gaussian Process Modeling☆25Updated 6 months ago
- Official implementation of the paper “Limeade: Let integer molecular encoding aid”☆31Updated 6 months ago
- Python library for parallel multiobjective simulation optimization☆83Updated last year
- ☆27Updated 9 months ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆22Updated last year
- Parameterisation of Equivariant Properties of Particle Systems☆65Updated 10 months ago
- Builder for molecular systems☆17Updated 7 months ago
- A flexible and performant framework for training machine learning potentials.☆30Updated last week
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆96Updated 3 weeks ago
- Massively parallel hybrid particle-field molecular dynamics in Python.☆29Updated last year
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- ☆10Updated 2 months ago
- A Python package for building nonparametric force fields from machine learning☆16Updated 5 years ago
- Chemical Reaction Neural Network☆96Updated last month
- Better Data Splits for Machine Learning☆90Updated 3 weeks ago
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆62Updated 6 months ago
- Globally Managed Parallel Optimization☆12Updated 2 years ago
- Implementation of Stokesian Dynamics in Python☆34Updated 7 months ago
- Higher order equivariant graph neural networks for 3D point clouds☆45Updated 2 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆35Updated last year
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆37Updated this week
- Python energy landscape explorer☆98Updated 2 weeks ago
- ☆94Updated 3 weeks ago
- MDjeep -- a software tool for Distance Geometry☆12Updated last year
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆69Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆78Updated this week