xmwebb / GBCGLinks
☆11Updated 7 years ago
Alternatives and similar repositories for GBCG
Users that are interested in GBCG are comparing it to the libraries listed below
Sorting:
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 6 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆30Updated last week
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated 2 years ago
- Get access to our MD data files.☆30Updated 2 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- ☆10Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- An engine for electrostatic ML embedding for multiscale modelling.☆26Updated last month
- Molecular mechanics systems and simulation data☆18Updated last year
- OpenMM plugin to interface with XTB☆19Updated 2 months ago
- https://arxiv.org/abs/2102.11439☆21Updated 4 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- ☆21Updated 3 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆74Updated 2 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- A Python library for constructing polymer topologies and coordinates☆18Updated 3 months ago
- Mindless molecule generator in a Python package.☆39Updated last month
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆15Updated this week
- Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling☆17Updated 3 weeks ago
- Computational Chemistry☆24Updated 6 months ago
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- Learning free energy landscapes using artificial neural networks☆14Updated 8 years ago
- An elementary MD simulation program written in python☆24Updated 4 years ago