Support data and code for paper "UV-Visible Absorption Spectra of Solvated Molecules by Quantum Chemical Machine Learning"
☆13Sep 5, 2023Updated 3 years ago
Alternatives and similar repositories for mluvspec
Users that are interested in mluvspec are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"☆17Nov 5, 2023Updated 3 years ago
- ☆14Dec 16, 2022Updated 3 years ago
- This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate…☆21Feb 24, 2026Updated 8 months ago
- Distributed computing workflow for generation and analysis of large scale molecular datasets obtained running multi-source multi-fidelity…☆11Mar 12, 2025Updated last year
- A Python and Machine Learning methods implementation for Crystal Structure Prediction and Diffraction Study☆13Apr 1, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆11Sep 18, 2024Updated 2 years ago
- Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (…☆10Jun 6, 2023Updated 3 years ago
- [Nature npj Computational Materials] This is the official code for the paper “Virtual Characterization via Knowledge-Enhanced Representat…☆16Aug 17, 2026Updated 2 months ago
- The Surface Assessment via Grid Evaluation (SuAVE) software was developed to account for the effect of curvature in the calculations of s…☆12Jun 7, 2026Updated 5 months ago
- Some tools to analyze glasses' lattice dynamics and hydrodynamic properties☆11Feb 10, 2026Updated 8 months ago
- ☆14Dec 14, 2024Updated last year
- ☆18Feb 20, 2024Updated 2 years ago
- Guided Diffusion Model for Molecular Inverse Design☆22Nov 15, 2023Updated 2 years ago
- This repository contains 'sample' LAMMPS input scripts for molecular dynamics thermal conductivity simulation and phonon mode analysis, v…☆14Apr 7, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- open toolbox for structural comparison☆13Dec 13, 2018Updated 7 years ago
- Nanoreactor analysis codes (not yet released)☆13Apr 24, 2023Updated 3 years ago
- ☆12Nov 3, 2019Updated 7 years ago
- Automatically generate and release LaTeX-based resumes with each git tag.☆20Feb 1, 2026Updated 9 months ago
- Diffusion model for 3D molecule generation that combines a classifiable diffusion model, Diffusion Transformer, with multihead equivarian…☆12Mar 12, 2025Updated last year
- MultiResolution Computation Program Package☆16Updated this week
- 《深度学习》因封面为一簇花丛又称“花书”,是由深度学习领域老、中、青三代结合而成的经典之作,被业界尊称为“AI圣经”。其中Yoshua Bengio为深度学习的三驾马车之一,Ian Goodfellow因发明了GAN而闻名,最后Aaron Courville为青年研究者。花…☆56Nov 7, 2018Updated 8 years ago
- 100 Days of ML Coding☆11Aug 6, 2018Updated 8 years ago
- My lecture on Quantum Physics including some Classical Physics with the applications by Python Language.☆12May 14, 2026Updated 5 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Anharmonic Lattice Dynamics☆198Oct 25, 2026Updated 2 weeks ago
- Graduate topics course on statistics and the cosmic microwave background☆14Jun 23, 2016Updated 10 years ago
- Universal PET models in JAX☆12Oct 29, 2026Updated last week
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17May 31, 2022Updated 4 years ago
- EquiTorch: A Modularized Package for Flexibly Constructing Equivariant GNNs Building upon Pytorch-Geometric☆13Oct 31, 2024Updated 2 years ago
- Sample codes on computational solid state physics☆17Aug 15, 2020Updated 6 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- DFTB+ recipes☆11May 27, 2026Updated 5 months ago
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆15Mar 11, 2020Updated 6 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Semantic Differential Repair☆11Oct 31, 2014Updated 12 years ago
- A collection of matrix-free iterative eigensolvers☆14Sep 19, 2026Updated last month
- 🔧 Python package for 3rd/4th-order force constant calculation via finite displacement method, with ML potential support & thermal disord…☆20Oct 14, 2026Updated 3 weeks ago
- Reciprocal Space Attention (RSA) for Learning Long-Range Interactions☆17Nov 7, 2025Updated last year
- ☆12Oct 23, 2025Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆23Oct 15, 2024Updated 2 years ago
- ☆14Apr 8, 2025Updated last year