rotskoff-group / thermodynamic-consistency
☆8Updated 2 years ago
Alternatives and similar repositories for thermodynamic-consistency:
Users that are interested in thermodynamic-consistency are comparing it to the libraries listed below
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 2 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 8 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆19Updated 10 months ago
- ☆19Updated 2 years ago
- MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules☆21Updated last month
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆45Updated 3 years ago
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆11Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in JAX☆17Updated 2 months ago
- Bottom-up Open-source Coarse-graining Software☆18Updated 8 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆43Updated this week
- Partial Charge assignment for Molecular Dynamics☆19Updated 2 months ago
- Repository for MD methods and analysis from submitted or published work☆17Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 4 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- OpenFF NAGL☆16Updated 2 weeks ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated 3 weeks ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Implementation of Differentiable Molecular Simulations with torchMD.☆14Updated last year
- The future of Packmol☆31Updated 3 weeks ago
- Zero Shot Molecular Generation via Similarity Kernels☆19Updated 3 months ago
- Training Neural Network potentials through customizable routines in JAX.☆24Updated 2 months ago
- OpenMM plugin for simulating electrochemical systems☆17Updated 7 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- QM/MM Study Group☆14Updated 6 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 months ago
- Auto-differentiated descriptors using Enzyme☆12Updated 3 weeks ago