AVATAR

Advanced Virtual Approach to Topological Analysis of Reactivity

AVATAR

AVATAR (Advanced Virtual Approach to Topological Analysis of Reactivity) is a Virtual Reality application for the immersive exploration of potential-energy landscapes through the HTC Vive Head-Mounted Display.

By immersing him/herself in a 3D virtual world by means of the HTC Vive headset, the user can exploit the analogy between the evolution of a chemical process and a pathway through valleys (potential wells) and mountain passes (saddle points) of the associated potential energy landscape for a deeper analysis and interpretation of the PES underlying and governing the chemical process under study.

While we developed AVATAR primarily for the immersive analysis of potential energy surfaces, it can actually be used for studying any kind of two-dimensional surfaces (not necessarily those related to the electronic energy of molecular systems).

AVATAR has been developed using the Unity game engine (unity.com).

Screenshots

Software License Agreement

All copyrights and intellectual properties belongs to Scuola Normale Superiore (Pisa, Italy).

THIS SOFTWARE CAN BE USED ONLY FOR PERSONAL, EDUCATIONAL AND ACADEMIC RESEARCH PURPOSES.

ANY FORM OF COMMERCIAL OR FOR-PROFIT USE IS FORBIDDEN.
IT IS ALSO FORBIDDEN TO SELL, RENT, PUBLICLY REDISTRIBUTE, DECOMPILE, DISASSEMBLE OR MODIFY THE SOFTWARE.

YOU EXPRESSLY ACKNOWLEDGE AND AGREE THAT THE USE OF THE SOFTWARE IS AT YOUR OWN RISK AND THAT THE SOFTWARE IS PROVIDED "AS IS" WITHOUT ANY EXPRESS OR IMPLIED WARRANTY OF ANY KIND. IN NO EVENT SHALL AUTHORS OR THE COPYRIGHT HOLDERS BE LIABLE FOR ANY LOSS OR DAMAGE OF ANY KIND, INCLUDING, BUT NOT LIMITED TO, LOSS OF PROFITS, BUSINESS INTERRUPTION, LOSS OF DATA OR INFORMATION, ARISING OUT OF OR RELATED TO THE USE OR INABILITY TO USE THE SOFTWARE, AS WELL AS FROM ERRORS OR DEFICIENCIES IN THE SOFTWARE WHETHER CAUSED BY NEGLIGENCE OR OTHERWISE.

System requirements

  • Windows 10 64bit Operating System
  • HTC Vive headset
  • A PC meeting the minimum system requiriments for using the HTC Vive headset ( details )

Downloads

AVATAR Binaries

AVATAR 1.1.1 Win 10 x64

Sample files

Rectangular relaxed PES for the C + CH^+ -> C_2^+ + H reaction [refs 1, 2] (better viewed with color-map range [-7,+1] eV, width=40, and length=60).

rrx_c2h+.xyz

Triangular relaxed PES for the N + N_2 -> N_2 + N reaction [refs 3, 4] (better viewed with color-map range [-1:+7] eV).

trx_lag4n.xyz

  1. Rampino S, Pastore M, Garcia E, Pacifici L, Laganà A, On the temperature dependence of the rate coefficient of formation of C2+ from C + CH+, Monthly Notices of the Royal Astronomical Society 460, 2368-2375 (2016), DOI: 10.1093/mnras/stw1116
  2. Pacifici L, Pastore M, Garcia E, Laganà A, Rampino S, A dynamics investigation of the C + CH^+ -> C_2^+ + H reaction on an ab initio bond-order like potential, The Journal of Physical Chemistry A 120, 5125-5135 (2016), DOI: 10.1021/acs.jpca.6b00564
  3. Varandas A, A useful triangular plot of triatomic potential energy surfaces, Chemical Physics Letters 138, 455-461 (1987), DOI: 10.1016/0009-2614(87)80540-7
  4. Rampino S, Garcia E, Pirani F, Laganà A, Accurate quantum dynamics on Grid platforms: some effects of long range interactions on the reactivity of N + N_2, Lecture Notes in Computer Science 6019, 1-12 (2010), DOI: 10.1007/978-3-642-12189-0_1