Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble
☆12Jul 12, 2024Updated last year
Alternatives and similar repositories for Committor
Users that are interested in Committor are comparing it to the libraries listed below
Sorting:
- ☆15Oct 1, 2023Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Jun 6, 2024Updated last year
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Oct 29, 2024Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Feb 4, 2022Updated 4 years ago
- ☆27Mar 3, 2024Updated last year
- Layer Integrated Toolkit and Engine for Simulations of Photo-induced Phenomena☆10May 23, 2024Updated last year
- Computing representations for atomistic machine learning☆78Feb 4, 2026Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes☆50Nov 27, 2025Updated 3 months ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 2 weeks ago
- ☆11Aug 30, 2024Updated last year
- Bindings to BLAS (Fortran)☆12May 28, 2025Updated 9 months ago
- PREVENT: PRotein Engineering by Variational frEe eNergy approximaTion☆13Jul 4, 2024Updated last year
- TD-DMRG and VHCI package☆11Jul 24, 2025Updated 7 months ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- ☆10Jul 6, 2023Updated 2 years ago
- Python implementation of Underdamped Langevin Inference, a method to infer the dynamical equation of underdamped stochastic systems from …☆17Jun 20, 2025Updated 8 months ago
- Computation of lattice Green function for dislocation topologies☆12Dec 21, 2018Updated 7 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 2 years ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆12Dec 27, 2024Updated last year
- SGEMM and DGEMM subroutines using AVX512F instructions.☆15May 22, 2022Updated 3 years ago
- Graph-building for AtomicGraphNets☆12Nov 20, 2023Updated 2 years ago
- ☆11Sep 16, 2024Updated last year
- Tools for geometric learning☆12Sep 26, 2025Updated 5 months ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated last month
- Demystify the undocumented Quantum ESPRESSO input/output☆12Jan 28, 2024Updated 2 years ago
- A set of tools for analyzing molecular dynamics simulations☆12Feb 5, 2026Updated 3 weeks ago
- Examples of Verbalized Machine Learning (VML)☆16Mar 16, 2025Updated 11 months ago
- DARA: Data-driven Automated Rietveld Analysis for powder XRD phase search and refinement☆35Updated this week
- ☆14Feb 28, 2022Updated 4 years ago
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- Remark plugin for importing snippets of source files, as code blocks☆12Oct 27, 2021Updated 4 years ago
- Multi-Threaded Bader Charge Partitioning☆17Jan 22, 2026Updated last month
- DyNoPy☆11Sep 5, 2024Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆53Jan 22, 2026Updated last month
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆59Aug 21, 2024Updated last year
- Julia package for studying electron-phonon coupling☆16Aug 18, 2025Updated 6 months ago
- ☆14Mar 18, 2025Updated 11 months ago