polymlp-00076-hybrid-0002 (Mo-2024-06-11-hybrid)

Energy distribution

../../../../_images/distribution2570.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred395.png

Equation of state

../../../../_images/polymlp_eos395.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep395.png

Phonon density of states

../../../../_images/polymlp_phonon_dos395.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-6.35638

-6.35556

icsd-648333-[Pa]

-6.35638

-6.35556

icsd-43216-[Sn(tI2)]

-6.35638

-6.35556

icsd-246446-[Bi(III)]

-6.35638

-6.35556

icsd-157920-[IrV]

-6.35638

-6.35556

icsd-194468-[I2]

-6.35637

-6.35642

icsd-31829-[Graphite(3R)]

-6.35637

-6.35566

icsd-644520-[N2(epsilon)]

-6.35637

-6.35745

icsd-656457-[Po(hR1)]

-6.35637

-6.35568

icsd-97742-[Sb2Te3]

-6.35637

-6.35532

icsd-52412-[Sc]

-6.35637

-6.35641

icsd-31692-[Pu(mP16)]

-6.35636

-6.35594

icsd-109012-[Li(cI16)]

-6.35629

-6.36074

icsd-105489-[FeB]

-6.35627

-6.36097

icsd-108326-[Cr3Si]

-6.26772

-6.26901

icsd-30606-[Se(beta)]

-6.19294

-6.20598

icsd-76041-[U(beta)]

-6.19073

-6.18967

icsd-76166-[U(beta)-CrFe]

-6.19058

-6.18966

icsd-280872-[Ta(tP30)]

-6.19058

-6.18965

icsd-57192-[Cs(tP8)]

-6.1312

-6.12375

icsd-189786-[Si(oS16)]

-6.13012

-6.13875

icsd-52501-[Te(mP4)]

-6.12999

-6.13847

icsd-248474-[Pu(oF8)]

-6.12831

-6.1331

icsd-2091-[Se3S5]

-6.12513

-6.12609

icsd-43058-[Mn(alpha)-Mn(cI58)]

-6.08459

-6.08647

icsd-653797-[Pu(mS34)]

-6.08126

-6.08846

icsd-165725-[Co(tP28)]

-6.06145

-6.06914

icsd-642937-[Mn(cP20)]

-6.03433

-6.041

icsd-248500-[O2(mS4)]

-6.03277

-6.03254

icsd-639810-[In]

-6.03276

-6.03372

icsd-168172-[I(Immm)]

-6.03274

-6.03373

icsd-26482-[N2(cP8)]

-6.02832

-6.0313

icsd-245956-[Ge]

-6.02832

-6.03124

icsd-27249-[CO]

-6.02831

-6.03129

icsd-652876-[hcp-Mg]

-6.00067

-5.99735

icsd-653381-[U]

-6.00067

-5.99735

icsd-236858-[O8]

-5.98733

-5.98831

icsd-616526-[As]

-5.98727

-5.98798

icsd-653045-[Se(gamma)]

-5.98719

-5.98792

icsd-104296-[Hg(LT)]

-5.98717

-5.9916

icsd-108682-[Pr(hP6)]

-5.98712

-5.99165

icsd-187431-[CaHg2]

-5.96162

-5.96225

icsd-56897-[SmNiSb]

-5.96162

-5.96225

icsd-52914-[ccp-Cu]

-5.92157

-5.92394

icsd-161381-[K(HP)]

-5.92044

-5.92426

icsd-652633-[Sm]

-5.91815

-5.92066

icsd-37090-[S6]

-5.91085

-5.90747

icsd-52916-[La]

-5.90563

-5.90112

icsd-165132-[B28]

-5.89783

-5.88533

icsd-188336-[(Ca8)xCa2]

-5.82288

-5.82498

icsd-609832-[P(black)]

-5.82288

-5.82498

icsd-42679-[Sb(mP4)]

-5.82288

-5.82394

icsd-43251-[S8(Fddd)]

-5.78309

-5.78334

icsd-43539-[Ga(Cmcm)]

-5.74541

-5.74741

icsd-189460-[MnP]

-5.74202

-5.74291

icsd-189436-[B(tP50)]

-5.70234

-5.7039

icsd-26463-[S12]

-5.69556

-5.7003

icsd-182760-[C(C2/m)]

-5.68752

-5.69039

icsd-15535-[O2(hR2)]

-5.64128

-5.64276

icsd-173517-[Ge(HP)]

-5.63514

-5.63765

icsd-30101-[Wurtzite-ZnS(2H)]

-5.63398

-5.63417

icsd-24892-[N2]

-5.63331

-5.63345

icsd-236662-[Sn]

-5.53971

-5.54006

icsd-56503-[GaSb]

-5.53971

-5.54007

icsd-109018-[Cs(HP)]

-5.53753

-5.54151

icsd-653719-[Bi]

-5.53709

-5.5398

icsd-162242-[Ca(III)]

-5.52385

-5.52431

icsd-109035-[Ca.15Sn.85]

-5.50323

-5.50067

icsd-162256-[Ga]

-5.44267

-5.44368

icsd-62747-[B(hR12)]

-5.42306

-5.42605

icsd-182587-[Nickeline-NiAs]

-5.37555

-5.37619

icsd-109028-[Bi(I4/mcm)]

-5.28783

-5.28809

icsd-43211-[Po(alpha)]

-5.22669

-5.21648

icsd-109027-[Sr(HP)]

-5.22669

-5.2165

icsd-181082-[C(P1)]

-5.22669

-5.2165

icsd-28540-[H2]

-5.22668

-5.2254

icsd-182732-[BN(P1)]

-5.22664

-5.22432

icsd-31170-[C(P63mc)]

-5.14468

-5.14414

icsd-193439-[Graphite(2H)]

-5.14445

-5.14411

icsd-88815-[Graphite(oS16)]

-5.01023

-5.00871

icsd-88820-[Si(HP)]

-4.66603

-4.66789

icsd-185973-[C3N2]

-4.22079

-4.22964

icsd-167204-[Ge(hP8)]

-4.2136

-4.21625

icsd-245950-[Ge(cF136)]

-4.17645

-4.18039

icsd-41979-[Diamond-C(cF8)]

-4.16659

-4.16738

icsd-181908-[Si(I4/mmm)]

-4.08154

-4.08322

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1817

3.1475

3.1475

3.1475

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.4629

5.0329

5.0329

2.6239

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.4629

5.0329

5.0329

2.6239

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

143.5322

2.9746

2.9746

18.7306

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.0914

2.5908

5.3563

9.1584

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.5351

5.6309

5.6309

5.6309

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.2965

2.5861

2.5861

2.5861

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.3915

3.9873

3.9873

3.9873

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1817

3.1475

3.1475

3.1475

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.7092

2.5532

5.3322

4.6796

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

472.0

173.9

173.9

0.0

0.0

0.0

173.9

472.0

173.9

0.0

0.0

0.0

173.9

173.9

472.0

0.0

0.0

0.0

0.0

0.0

0.0

106.6

0.0

0.0

0.0

0.0

0.0

0.0

106.6

0.0

0.0

0.0

0.0

0.0

0.0

106.6
Elastic constants [Sn]

1

2

3

4

5

6

382.5

158.1

162.2

0.0

0.0

0.0

158.1

382.5

162.2

0.0

0.0

0.0

162.2

162.2

326.1

0.0

0.0

0.0

0.0

0.0

0.0

35.7

0.0

0.0

0.0

0.0

0.0

0.0

35.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

328.6

159.0

203.0

0.0

38.4

0.0

159.0

382.5

161.3

0.0

0.0

0.0

203.0

161.3

297.0

0.0

0.0

0.0

0.0

0.0

0.0

2.7

0.0

0.0

38.4

0.0

0.0

0.0

74.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

301.5

186.6

199.7

12.5

0.0

0.0

186.6

301.4

199.7

0.0

0.0

0.0

199.7

199.7

317.4

0.0

0.0

0.0

12.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

13.8

0.0

0.0

0.0

0.0

13.8

58.6
Elastic constants [La]

1

2

3

4

5

6

423.3

174.3

227.0

0.0

0.0

0.0

174.3

341.2

223.5

0.0

0.0

0.0

227.0

223.5

319.5

0.0

0.0

0.0

0.0

0.0

0.0

40.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [diamond]

1

2

3

4

5

6

99.3

130.0

130.0

0.0

0.0

0.0

130.0

99.3

130.0

0.0

0.0

0.0

130.0

130.0

99.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [sc]

1

2

3

4

5

6

375.6

101.0

101.0

0.0

0.0

0.0

101.0

375.6

101.0

0.0

0.0

0.0

101.0

101.0

375.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

142.8

340.6

340.6

0.0

0.0

0.0

340.6

142.8

340.6

0.0

0.0

0.0

340.6

340.6

142.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [bcc]

1

2

3

4

5

6

472.0

173.9

173.9

0.0

0.0

0.0

173.9

472.0

173.9

0.0

0.0

0.0

173.9

173.9

472.0

0.0

0.0

0.0

0.0

0.0

0.0

106.6

0.0

0.0

0.0

0.0

0.0

0.0

106.6

0.0

0.0

0.0

0.0

0.0

0.0

106.6
Elastic constants [hcp]

1

2

3

4

5

6

472.9

152.8

210.4

0.0

0.0

0.0

152.8

363.6

236.9

0.0

0.0

0.0

210.4

236.9

363.4

0.0

0.0

0.0

0.0

0.0

0.0

34.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0