andysim / MPIDOpenMMPluginLinks
OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.
☆10Updated 8 months ago
Alternatives and similar repositories for MPIDOpenMMPlugin
Users that are interested in MPIDOpenMMPlugin are comparing it to the libraries listed below
Sorting:
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- NN PES for reactions.☆11Updated 3 years ago
- ☆20Updated 3 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- Partial Charge assignment for Molecular Dynamics☆22Updated 2 months ago
- Training Neural Network potentials through customizable routines in JAX.☆51Updated 2 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆17Updated 9 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Molecular Visualization powered by Plotly☆18Updated 3 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated 9 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated last month
- A universal ML model to predict molecular dynamics trajectories with long time steps☆23Updated 3 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆55Updated this week
- Learning free energy landscapes using artificial neural networks☆14Updated 7 years ago
- A Python library for constructing polymer topologies and coordinates☆16Updated 2 weeks ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆23Updated 3 weeks ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 3 months ago
- Force-field-enhanced Neural Networks optimized library☆59Updated last week
- ☆61Updated 3 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated this week
- An engine for electrostatic ML embedding for multiscale modelling.☆23Updated 2 weeks ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated last week
- Mindless molecule generator in a Python package.☆39Updated 3 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Infrastructure to implement and train NNPs☆19Updated 3 weeks ago
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- Extended conductor-like polarizable continuum solvation model☆20Updated 6 months ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year