hsidky / ann_samplingLinks
Learning free energy landscapes using artificial neural networks
☆14Updated 7 years ago
Alternatives and similar repositories for ann_sampling
Users that are interested in ann_sampling are comparing it to the libraries listed below
Sorting:
- Quantum to Molecular Mechanics (Q2MM)☆22Updated 2 years ago
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Nudged-Elastic Band implementation in python☆25Updated 8 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- Amons-based quantum machine learning for quantum chemistry☆25Updated 3 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆35Updated last year
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- Get access to our MD data files.☆29Updated last year
- ☆14Updated 5 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆10Updated 8 months ago
- A Python library for constructing polymer topologies and coordinates☆16Updated last month
- fast functionalisation of molecules☆37Updated 3 years ago
- Repository for MD methods and analysis from submitted or published work☆19Updated 2 years ago
- A package for density functional approximation using machine learning.☆27Updated 5 years ago
- ☆62Updated 3 months ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 4 years ago
- Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling☆15Updated last year
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Accelerated sampling framework with autoencoder-based method☆23Updated 6 years ago
- Computational Chemistry☆24Updated 3 months ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆15Updated 3 months ago
- quantum chemistry common driver and databases☆17Updated 2 years ago
- ☆21Updated 3 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated 2 weeks ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆69Updated 3 months ago