Ramprasad-Group / ML-DFTLinks
Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
☆19Updated 8 months ago
Alternatives and similar repositories for ML-DFT
Users that are interested in ML-DFT are comparing it to the libraries listed below
Sorting:
- ☆25Updated last year
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 7 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 7 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆42Updated 3 weeks ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆33Updated 5 months ago
- ☆16Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆46Updated 8 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 10 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- Alchemical machine learning interatomic potentials☆29Updated 6 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆27Updated last month
- Particle-mesh based calculations of long-range interactions in PyTorch☆49Updated 2 weeks ago
- add the influence of external field to REANN model☆23Updated 8 months ago
- Official implementation of DeepDFT model☆76Updated 2 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆38Updated 11 months ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Updated last year
- MLP training for molecular systems☆47Updated this week
- ☆12Updated 2 months ago
- python workflow toolkit☆39Updated 3 months ago
- ☆43Updated 2 years ago
- Algorithms to analyze and predict molecular structures☆18Updated 8 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- Deprecated - see `pair_nequip_allegro`☆44Updated last month
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆40Updated last week
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 2 months ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 4 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆10Updated last year
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year