whitead / symdLinks
N-Dimensional MD engine with symmetry group constraints written in C
☆50Updated last year
Alternatives and similar repositories for symd
Users that are interested in symd are comparing it to the libraries listed below
Sorting:
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆70Updated last week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- Basis set optimization library for quantum chemistry☆35Updated 5 months ago
- Training Neural Network potentials through customizable routines in JAX.☆56Updated 4 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- ☆61Updated 4 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- ⚛ download and manipulate atomistic datasets☆48Updated last week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 5 months ago
- ☆64Updated 3 weeks ago
- Force-field-enhanced Neural Networks optimized library☆64Updated last week
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- Equivariant machine learning interatomic potentials in JAX.☆80Updated 2 weeks ago
- Particle-mesh based calculations of long-range interactions in JAX☆19Updated last week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- ☆21Updated 3 years ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆71Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated this week
- Bottom-up Open-source Coarse-graining Software☆21Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- ☆86Updated last month
- The future of Packmol☆39Updated this week
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- MLP training for molecular systems☆54Updated 2 weeks ago
- Repository of Quantum Datasets Publicly Available☆54Updated 5 months ago
- The architector python package - for 3D metal complex design. C22085☆71Updated 3 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆50Updated last week