jintuzhang / gnncvLinks
Descriptors-free Collective Variables From Geometric Graph Neural Networks.
☆11Updated 7 months ago
Alternatives and similar repositories for gnncv
Users that are interested in gnncv are comparing it to the libraries listed below
Sorting:
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆24Updated 9 months ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated last week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆20Updated last month
- A Python library for constructing polymer topologies and coordinates☆12Updated last month
- MLP training for molecular systems☆51Updated 2 weeks ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated 3 weeks ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆12Updated last year
- ☆10Updated 5 years ago
- Repository for the tmQMg dataset files and analysis scripts.☆14Updated last month
- ☆17Updated 10 months ago
- ☆13Updated last month
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- AIMNet-NSE model☆45Updated last year
- ☆36Updated 3 weeks ago
- ☆18Updated last year
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15Updated 3 years ago
- MACE-OFF23 models☆42Updated 6 months ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- ☆11Updated 2 years ago
- An elementary MD simulation program written in python☆24Updated 3 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆19Updated 4 months ago
- Python library for adaptive QM/MM methods☆29Updated 5 years ago