hspark1212 / DAC-SIM
A molecular simulation package integrating MLFFs in MOFs for DAC
☆24Updated 2 weeks ago
Alternatives and similar repositories for DAC-SIM:
Users that are interested in DAC-SIM are comparing it to the libraries listed below
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆15Updated 4 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆34Updated last week
- A Benchmarking Framework for Crystal GNNs☆17Updated last year
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- ☆15Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Python interface for the zeo++ package☆9Updated 7 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆50Updated last week
- ☆24Updated 11 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 8 months ago
- Phonons from ML force fields☆17Updated 2 months ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 2 weeks ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆21Updated 9 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆11Updated 2 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated 10 months ago
- Heat capacity predictor for porous materials☆13Updated 9 months ago
- Tools for machine learnt interatomic potentials☆22Updated this week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆11Updated 2 weeks ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆18Updated 2 weeks ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆12Updated last year
- ☆10Updated 4 months ago
- ☆17Updated this week
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆26Updated this week