rotskoff-group / thermodynamic-consistencyLinks
☆10Updated 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
Sorting:
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆71Updated this week
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules☆21Updated 9 months ago
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆12Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 3 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- A Python library for constructing polymer topologies and coordinates☆17Updated 3 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- Partial Charge assignment for Molecular Dynamics☆23Updated 2 weeks ago
- ☆21Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 6 months ago
- Bottom-up Open-source Coarse-graining Software☆21Updated last year
- Infrastructure to implement and train NNPs☆21Updated last month
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- The future of Packmol☆40Updated 3 weeks ago
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated 2 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- ☆14Updated 5 years ago
- Training Neural Network potentials through customizable routines in JAX.☆59Updated 5 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Updated 3 months ago
- QM/MM Study Group☆15Updated 6 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- An engine for electrostatic ML embedding for multiscale modelling.☆25Updated 3 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated last week
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆46Updated 2 weeks ago
- A tool for visualizing Martini force field simulations in VMD☆20Updated 4 months ago
- ☆30Updated last month
- Automated calculation of cavity in molecular cages☆23Updated 3 weeks ago