arcann-chem / arcann_trainingLinks
An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
☆20Updated 2 months ago
Alternatives and similar repositories for arcann_training
Users that are interested in arcann_training are comparing it to the libraries listed below
Sorting:
- MLP training for molecular systems☆53Updated this week
- MACE-OFF23 models☆43Updated 7 months ago
- Object-oriented refactoring of the YARP package☆18Updated last month
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆19Updated 4 months ago
- ☆60Updated 3 weeks ago
- ☆18Updated last year
- ☆48Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆56Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆34Updated 2 weeks ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆11Updated 8 months ago
- ☆17Updated 10 months ago
- tmQM dataset files☆54Updated 5 months ago
- Automated calculation of cavity in molecular cages☆21Updated 6 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 9 months ago
- ☆19Updated 10 months ago
- ☆29Updated last year
- AIMNet-NSE model☆45Updated last year
- This is the repository corresponding to the TS-tools project.☆23Updated last week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- ☆38Updated last month
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- A lightweight script to make vector images of molecules☆12Updated 2 months ago
- Chemical intuition for surface science in a package.☆39Updated last week
- AI-enhanced computational chemistry☆108Updated 3 weeks ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated last month
- Create atomistic structures with ASE, rdkit and packmol☆15Updated this week
- python code for Multi-Coordinate Driving (MCD) method☆14Updated last year
- OpenMM plugin for simulating electrochemical systems☆21Updated 11 months ago