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☆71Updated this week
- Basis set optimization library for quantum chemistry☆35Updated 5 months ago
- Training Neural Network potentials through customizable routines in JAX.☆59Updated 4 months ago
- 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
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- ☆61Updated 5 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated this week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 6 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated last month
- ☆65Updated 2 weeks ago
- ⚛ download and manipulate atomistic datasets☆48Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆50Updated last week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- Equivariant machine learning interatomic potentials in JAX.☆81Updated this week
- MLP training for molecular systems☆55Updated 2 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP …☆96Updated 2 weeks ago
- ☆21Updated 3 years ago
- The architector python package - for 3D metal complex design. C22085☆74Updated 3 weeks ago
- Mindless molecule generator in a Python package.☆39Updated 3 weeks ago
- Force-field-enhanced Neural Networks optimized library☆77Updated 2 weeks ago
- ☆86Updated 2 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆97Updated last week
- Particle-mesh based calculations of long-range interactions in JAX☆19Updated last week
- A Python implementation of the direct MaxFlux method for transition state search☆34Updated 3 weeks ago
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 3 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆111Updated this week